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Social Competence in Parents Increases Children’s Educational Attainment: Replicable Genetically-Mediated Effects of Parenting Revealed by Non-Transmitted DNA
- Timothy C. Bates, Brion S. Maher, Lucía Colodro-Conde, Sarah E. Medland, Kerrie McAloney, Margaret J. Wright, Narelle K. Hansell, Aysu Okbay, Kenneth S. Kendler, Nicholas G. Martin, Nathan A. Gillespie
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- Twin Research and Human Genetics / Volume 22 / Issue 1 / February 2019
- Published online by Cambridge University Press:
- 21 January 2019, pp. 1-3
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We recently reported an association of offspring educational attainment with polygenic risk scores (PRS) computed on parent’s non-transmitted alleles for educational attainment using the second GWAS meta-analysis article on educational attainment published by the Social Science Genetic Association Consortium. Here we test the replication of these findings using a more powerful PRS from the third GWAS meta-analysis article by the Consortium. Each of the key findings of our previous paper is replicated using this improved PRS (N = 2335 adolescent twins and their genotyped parents). The association of children’s attainment with their own PRS increased substantially with the standardized effect size, moving from β = 0.134, 95% CI = 0.079, 0.188 for EA2, to β = 0.223, 95% CI = 0.169, 0.278, p < .001, for EA3. Parent’s PRS again predicted the socioeconomic status (SES) they provided to their offspring and increased from β = 0.201, 95% CI = 0.147, 0.256 to β = 0.286, 95% CI = 0.239, 0.333. Importantly, the PRS for alleles not transmitted to their offspring — therefore acting via the parenting environment — was increased in effect size from β = 0.058, 95% CI = 0.003, 0.114 to β = 0.067, 95% CI = 0.012, 0.122, p = .016. As previously found, this non-transmitted genetic effect was fully accounted for by parental SES. The findings reinforce the conclusion that genetic effects of parenting are substantial, explain approximately one-third the magnitude of an individual’s own genetic inheritance and are mediated by parental socioeconomic competence.
The Nature of Nurture: Using a Virtual-Parent Design to Test Parenting Effects on Children's Educational Attainment in Genotyped Families
- Timothy C. Bates, Brion S. Maher, Sarah E. Medland, Kerrie McAloney, Margaret J. Wright, Narelle K. Hansell, Kenneth S. Kendler, Nicholas G. Martin, Nathan A. Gillespie
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- Journal:
- Twin Research and Human Genetics / Volume 21 / Issue 2 / April 2018
- Published online by Cambridge University Press:
- 13 March 2018, pp. 73-83
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Research on environmental and genetic pathways to complex traits such as educational attainment (EA) is confounded by uncertainty over whether correlations reflect effects of transmitted parental genes, causal family environments, or some, possibly interactive, mixture of both. Thus, an aggregate of thousands of alleles associated with EA (a polygenic risk score; PRS) may tap parental behaviors and home environments promoting EA in the offspring. New methods for unpicking and determining these causal pathways are required. Here, we utilize the fact that parents pass, at random, 50% of their genome to a given offspring to create independent scores for the transmitted alleles (conventional EA PRS) and a parental score based on alleles not transmitted to the offspring (EA VP_PRS). The formal effect of non-transmitted alleles on offspring attainment was tested in 2,333 genotyped twins for whom high-quality measures of EA, assessed at age 17 years, were available, and whose parents were also genotyped. Four key findings were observed. First, the EA PRS and EA VP_PRS were empirically independent, validating the virtual-parent design. Second, in this family-based design, children's own EA PRS significantly predicted their EA (β = 0.15), ruling out stratification confounds as a cause of the association of attainment with the EA PRS. Third, parental EA PRS predicted the SES environment parents provided to offspring (β = 0.20), and parental SES and offspring EA were significantly associated (β = 0.33). This would suggest that the EA PRS is at least as strongly linked to social competence as it is to EA, leading to higher attained SES in parents and, therefore, a higher experienced SES for children. In a full structural equation model taking account of family genetic relatedness across multiple siblings the non-transmitted allele effects were estimated at similar values; but, in this more complex model, confidence intervals included zero. A test using the forthcoming EA3 PRS may clarify this outcome. The virtual-parent method may be applied to clarify causality in other phenotypes where observational evidence suggests parenting may moderate expression of other outcomes, for instance in psychiatry.
Grand Challenges for Archaeology
- Keith W. Kintigh, Jeffrey H. Altschul, Mary C. Beaudry, Robert D. Drennan, Ann P. Kinzig, Timothy A. Kohler, W. Fredrick Limp, Herbert D. G. Maschner, William K. Michener, Timothy R. Pauketat, Peter Peregrine, Jeremy A. Sabloff, Tony J. Wilkinson, Henry T. Wright, Melinda A. Zeder
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- American Antiquity / Volume 79 / Issue 1 / January 2014
- Published online by Cambridge University Press:
- 20 January 2017, pp. 5-24
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- January 2014
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This article represents a systematic effort to answer the question, What are archaeology’s most important scientific challenges? Starting with a crowd-sourced query directed broadly to the professional community of archaeologists, the authors augmented, prioritized, and refined the responses during a two-day workshop focused specifically on this question. The resulting 25 “grand challenges” focus on dynamic cultural processes and the operation of coupled human and natural systems. We organize these challenges into five topics: (1) emergence, communities, and complexity; (2) resilience, persistence, transformation, and collapse; (3) movement, mobility, and migration; (4) cognition, behavior, and identity; and (5) human-environment interactions. A discussion and a brief list of references accompany each question. An important goal in identifying these challenges is to inform decisions on infrastructure investments for archaeology. Our premise is that the highest priority investments should enable us to address the most important questions. Addressing many of these challenges will require both sophisticated modeling and large-scale synthetic research that are only now becoming possible. Although new archaeological fieldwork will be essential, the greatest pay off will derive from investments that provide sophisticated research access to the explosion in systematically collected archaeological data that has occurred over the last several decades.
SNP Sets and Reading Ability: Testing Confirmation of a 10-SNP Set in a Population Sample
- Michelle Luciano, Grant W. Montgomery, Nicholas G. Martin, Margaret J. Wright, Timothy C. Bates
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- Twin Research and Human Genetics / Volume 14 / Issue 3 / 01 June 2011
- Published online by Cambridge University Press:
- 21 February 2012, pp. 228-232
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A set of 10 SNPs associated with reading ability in 7-year-olds was reported based on initial pooled analyses of 100K SNP chip data, with follow-up testing stages using pooling and individual testing. Here we examine this association in an adolescent population sample of Australian twins and siblings (N = 1177) aged 12 to 25 years. One (rs1842129) of the 10 SNPs approached significance (P = .05) but no support was found for the remaining 9 SNPs or the SNP set itself. Results indicate that these SNPs are not associated with reading ability in an Australian population. The results are interpreted as supporting use of much larger SNP sets in common disorders where effects are small.
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- By Rose Teteki Abbey, K. C. Abraham, David Tuesday Adamo, LeRoy H. Aden, Efrain Agosto, Victor Aguilan, Gillian T. W. Ahlgren, Charanjit Kaur AjitSingh, Dorothy B E A Akoto, Giuseppe Alberigo, Daniel E. Albrecht, Ruth Albrecht, Daniel O. Aleshire, Urs Altermatt, Anand Amaladass, Michael Amaladoss, James N. Amanze, Lesley G. Anderson, Thomas C. Anderson, Victor Anderson, Hope S. Antone, María Pilar Aquino, Paula Arai, Victorio Araya Guillén, S. Wesley Ariarajah, Ellen T. Armour, Brett Gregory Armstrong, Atsuhiro Asano, Naim Stifan Ateek, Mahmoud Ayoub, John Alembillah Azumah, Mercedes L. García Bachmann, Irena Backus, J. Wayne Baker, Mieke Bal, Lewis V. Baldwin, William Barbieri, António Barbosa da Silva, David Basinger, Bolaji Olukemi Bateye, Oswald Bayer, Daniel H. Bays, Rosalie Beck, Nancy Elizabeth Bedford, Guy-Thomas Bedouelle, Chorbishop Seely Beggiani, Wolfgang Behringer, Christopher M. Bellitto, Byard Bennett, Harold V. Bennett, Teresa Berger, Miguel A. Bernad, Henley Bernard, Alan E. Bernstein, Jon L. Berquist, Johannes Beutler, Ana María Bidegain, Matthew P. Binkewicz, Jennifer Bird, Joseph Blenkinsopp, Dmytro Bondarenko, Paulo Bonfatti, Riet en Pim Bons-Storm, Jessica A. Boon, Marcus J. Borg, Mark Bosco, Peter C. Bouteneff, François Bovon, William D. Bowman, Paul S. Boyer, David Brakke, Richard E. Brantley, Marcus Braybrooke, Ian Breward, Ênio José da Costa Brito, Jewel Spears Brooker, Johannes Brosseder, Nicholas Canfield Read Brown, Robert F. Brown, Pamela K. Brubaker, Walter Brueggemann, Bishop Colin O. Buchanan, Stanley M. Burgess, Amy Nelson Burnett, J. Patout Burns, David B. Burrell, David Buttrick, James P. Byrd, Lavinia Byrne, Gerado Caetano, Marcos Caldas, Alkiviadis Calivas, William J. Callahan, Salvatore Calomino, Euan K. Cameron, William S. Campbell, Marcelo Ayres Camurça, Daniel F. Caner, Paul E. Capetz, Carlos F. Cardoza-Orlandi, Patrick W. Carey, Barbara Carvill, Hal Cauthron, Subhadra Mitra Channa, Mark D. Chapman, James H. Charlesworth, Kenneth R. Chase, Chen Zemin, Luciano Chianeque, Philip Chia Phin Yin, Francisca H. Chimhanda, Daniel Chiquete, John T. Chirban, Soobin Choi, Robert Choquette, Mita Choudhury, Gerald Christianson, John Chryssavgis, Sejong Chun, Esther Chung-Kim, Charles M. A. Clark, Elizabeth A. Clark, Sathianathan Clarke, Fred Cloud, John B. Cobb, W. Owen Cole, John A Coleman, John J. Collins, Sylvia Collins-Mayo, Paul K. Conkin, Beth A. Conklin, Sean Connolly, Demetrios J. Constantelos, Michael A. Conway, Paula M. Cooey, Austin Cooper, Michael L. Cooper-White, Pamela Cooper-White, L. William Countryman, Sérgio Coutinho, Pamela Couture, Shannon Craigo-Snell, James L. Crenshaw, David Crowner, Humberto Horacio Cucchetti, Lawrence S. Cunningham, Elizabeth Mason Currier, Emmanuel Cutrone, Mary L. Daniel, David D. Daniels, Robert Darden, Rolf Darge, Isaiah Dau, Jeffry C. Davis, Jane Dawson, Valentin Dedji, John W. de Gruchy, Paul DeHart, Wendy J. Deichmann Edwards, Miguel A. De La Torre, George E. Demacopoulos, Thomas de Mayo, Leah DeVun, Beatriz de Vasconcellos Dias, Dennis C. Dickerson, John M. Dillon, Luis Miguel Donatello, Igor Dorfmann-Lazarev, Susanna Drake, Jonathan A. Draper, N. Dreher Martin, Otto Dreydoppel, Angelyn Dries, A. J. Droge, Francis X. D'Sa, Marilyn Dunn, Nicole Wilkinson Duran, Rifaat Ebied, Mark J. Edwards, William H. Edwards, Leonard H. Ehrlich, Nancy L. Eiesland, Martin Elbel, J. Harold Ellens, Stephen Ellingson, Marvin M. Ellison, Robert Ellsberg, Jean Bethke Elshtain, Eldon Jay Epp, Peter C. Erb, Tassilo Erhardt, Maria Erling, Noel Leo Erskine, Gillian R. Evans, Virginia Fabella, Michael A. Fahey, Edward Farley, Margaret A. Farley, Wendy Farley, Robert Fastiggi, Seena Fazel, Duncan S. Ferguson, Helwar Figueroa, Paul Corby Finney, Kyriaki Karidoyanes FitzGerald, Thomas E. FitzGerald, John R. Fitzmier, Marie Therese Flanagan, Sabina Flanagan, Claude Flipo, Ronald B. Flowers, Carole Fontaine, David Ford, Mary Ford, Stephanie A. Ford, Jim Forest, William Franke, Robert M. Franklin, Ruth Franzén, Edward H. Friedman, Samuel Frouisou, Lorelei F. Fuchs, Jojo M. Fung, Inger Furseth, Richard R. Gaillardetz, Brandon Gallaher, China Galland, Mark Galli, Ismael García, Tharscisse Gatwa, Jean-Marie Gaudeul, Luis María Gavilanes del Castillo, Pavel L. Gavrilyuk, Volney P. Gay, Metropolitan Athanasios Geevargis, Kondothra M. George, Mary Gerhart, Simon Gikandi, Maurice Gilbert, Michael J. Gillgannon, Verónica Giménez Beliveau, Terryl Givens, Beth Glazier-McDonald, Philip Gleason, Menghun Goh, Brian Golding, Bishop Hilario M. Gomez, Michelle A. Gonzalez, Donald K. Gorrell, Roy Gottfried, Tamara Grdzelidze, Joel B. Green, Niels Henrik Gregersen, Cristina Grenholm, Herbert Griffiths, Eric W. Gritsch, Erich S. Gruen, Christoffer H. Grundmann, Paul H. Gundani, Jon P. Gunnemann, Petre Guran, Vidar L. Haanes, Jeremiah M. Hackett, Getatchew Haile, Douglas John Hall, Nicholas Hammond, Daphne Hampson, Jehu J. Hanciles, Barry Hankins, Jennifer Haraguchi, Stanley S. Harakas, Anthony John Harding, Conrad L. Harkins, J. William Harmless, Marjory Harper, Amir Harrak, Joel F. Harrington, Mark W. Harris, Susan Ashbrook Harvey, Van A. Harvey, R. Chris Hassel, Jione Havea, Daniel Hawk, Diana L. Hayes, Leslie Hayes, Priscilla Hayner, S. Mark Heim, Simo Heininen, Richard P. Heitzenrater, Eila Helander, David Hempton, Scott H. Hendrix, Jan-Olav Henriksen, Gina Hens-Piazza, Carter Heyward, Nicholas J. Higham, David Hilliard, Norman A. Hjelm, Peter C. Hodgson, Arthur Holder, M. Jan Holton, Dwight N. Hopkins, Ronnie Po-chia Hsia, Po-Ho Huang, James Hudnut-Beumler, Jennifer S. Hughes, Leonard M. Hummel, Mary E. Hunt, Laennec Hurbon, Mark Hutchinson, Susan E. Hylen, Mary Beth Ingham, H. Larry Ingle, Dale T. Irvin, Jon Isaak, Paul John Isaak, Ada María Isasi-Díaz, Hans Raun Iversen, Margaret C. 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Yee, Viktor Yelensky, Yeo Khiok-Khng, Gustav K. K. Yeung, Angela Yiu, Amos Yong, Yong Ting Jin, You Bin, Youhanna Nessim Youssef, Eliana Yunes, Robert Michael Zaller, Valarie H. Ziegler, Barbara Brown Zikmund, Joyce Ann Zimmerman, Aurora Zlotnik, Zhuo Xinping
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- The Cambridge Dictionary of Christianity
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25 - Vibronic coupling in benzene
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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- Electronic and Photoelectron Spectroscopy
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- 13 January 2005, pp 205-209
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9 - Broadening of spectroscopic lines
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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- Electronic and Photoelectron Spectroscopy
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Index
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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- Electronic and Photoelectron Spectroscopy
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- 13 January 2005, pp 282-286
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17 - Photoionization spectrum of diphenylamine: an unusual illustration of the Franck–Condon principle
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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Summary
Concepts illustrated: MATI spectroscopy; vibrational wavefunctions; Franck–Condon principle and Franck–Condon factors.
The photoionization spectrum of diphenylamine provides an unusual and interesting illustration of the Franck–Condon principle. Diphenylamine (DPA), illustrated in Figure 17.1, is a relatively large molecule to study by gas phase spectroscopy and it might be thought that the vibrational structure in its electronic spectra would be highly congested and difficult to interpret. After all, this is a molecule with 66 vibrational modes! However, it was shown in Section 7.2.3 that only totally symmetric modes generally need to be considered in interpreting electronic spectra. Also, there is the further simplification that not all of the totally symmetric modes need be Franck–Condon active, i.e. will give a significant progression. DPA is an excellent example of this, with the main structure arising from a single vibrational mode.
Before spectra are considered, the experimental procedure, carried out by Boogaarts and co-workers [1], will be outlined. Mass-analysed threshold ionization (MATI) spectroscopy was employed. This technique, which was briefly described in Section 12.6, is essentially the same as ZEKE spectroscopy but employs ion rather than electron detection. It has the advantage over ZEKE spectroscopy in that ions can be separated according to their mass, which in most cases enables the spectral carrier to be determined with confidence. By analogy with ZEKE spectroscopy, a cation ← neutral molecule electronic absorption spectrum is effectively obtained.
12 - Photoelectron spectroscopy
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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6 - Molecular rotations
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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Appendix C - Coupling of angular momenta: electronic states
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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7 - Transition probabilities
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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Summary
Depending on the resolution, a spectrum may consist of well-resolved discrete peaks, each of which is attributable to a single specific transition, or it may consist of broader bands that are actually composed of several unresolved transitions. In either case, the intensities will depend on a number of factors. The sensitivity of the spectrometer is crucial. So too is the concentration of the absorbing or emitting species. However, our interest in the remainder of this chapter is with the intrinsic transition probability, i.e. the part that is determined solely by the specific properties of the molecule. The key to understanding this is the concept of the transition moment.
Transition moments
Consider two pairs of energy levels, one pair in molecule A and one pair in a completely different molecule B. Assume for the sake of simplicity that the energy separation between the pair of levels is exactly (and fortuitously) the same for both molecules. Suppose that a sample of A is illuminated by a stream of monochromatic photons with the correct energy to excite A from its lower to its upper energy level. There will be a certain probability that a molecule is excited per unit time. Now suppose sample A is replaced with B, keeping the concentration and all other experimental conditions unchanged. In general the probability of photon absorption per unit time for B would be different from A, perhaps by a very large amount.
20 - Rotationally resolved laser excitation spectrum of propynal
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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21 - ZEKE spectroscopy of Al(H2O) and Al(D2O)
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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Summary
Concepts illustrated: atom–molecule complexes; ZEKE–PFI spectroscopy; vibrational structure and the Franck–Condon principle; dissociation energies; rotational structure of an asymmetric top; nuclear spin statistics.
The study of molecular complexes in the gas phase provides important information on intermolecular forces and spectroscopy has played a vital role in this field. As an illustration, the complex formed between an aluminium atom and a water molecule is described here.
To obtain Al(H2O), it is necessary to bring together aluminium atoms and water molecules. Getting water into the gas phase is easy, but aluminium poses more of a problem since at ordinary temperatures the solid has a very low vapour pressure. An obvious solution is to heat the aluminium in an oven. However, the high temperature has a concomitant downside; if water is passed through (or near) the oven the high temperature will almost certainly prevent the formation of a weakly bound complex such as Al(H2O). Instead, the heat may allow the activation barriers to be exceeded for other reactions, leading to products such as the insertion species HAlOH.
A solution to this apparent quandary is to make Al(H2O) by the laser ablation–supersonic jet method, which was mentioned briefly in Chapter 8 (see Section 8.2.3). Any involatile solid, including metals, can be vaporized by focussing a high intensity pulsed laser beam onto the surface of the solid.
5 - Molecular vibrations
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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Part III - Case Studies
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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23 - Vibrationally resolved spectroscopy of Mg+–rare gas complexes
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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Summary
Concepts illustrated: ion–molecule complexes; photodissociation spectroscopy; symmetries of electronic states; spin–orbit coupling; vibrational isotope shifts; Birge–Sponer extrapolation.
Laser-induced fluorescence, resonance-enhanced multiphoton ionization, and cavity ringdown spectroscopic techniques offer ways of detecting electronic transitions without directly measuring light absorption. An alternative approach is possible if the excitation process leads to fragmentation of the original molecule. By monitoring one of the photofragments as a function of laser wavelength, a spectrum can be recorded. This is the basic idea behind photodissociation spectroscopy.
There are limitations to this approach. If photodissociation is slow, then the absorbed energy may be dissipated by other mechanisms, making photodissociation spectroscopy ineffective. It is also possible that some rovibrational energy levels in the excited electronic state will lead to fast photofragmentation whereas others will not. In this case there will be missing or very weak lines in the spectrum which, in a conventional absorption spectrum, may have been strong. Fast photofragmentation is clearly desirable on the one hand, but it can also be a severe disadvantage if it is too fast, since it may lead to serious lifetime broadening in the spectrum (see Section 9.1).
Despite the above limitations, photodissociation spectroscopy can provide important information. This is particularly true for relatively weakly bound molecules and complexes, since these have a greater propensity for dissociating. In this and the subsequent example the capabilities of photodissociation spectroscopy are illustrated by considering weakly bound complexes formed between a metal cation, Mg+, and rare (noble) gas (group 18) atoms.
18 - Vibrational structure in the electronic spectrum of 1,4-benzodioxan: assignment of low frequency modes
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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Summary
Concepts illustrated: low frequency vibrations in complex molecules; ab initio calculation of vibrational frequencies; laser-induced fluorescence (excitation and dispersed) spectroscopy; vibrational assignments and Franck–Condon principle.
This Case Study demonstrates some of the subtle arguments that can be employed in assigning vibrational features in electronic spectra. It also provides an illustration of how important structural information on a fairly complex molecule can be extracted. The original work was carried out by Gordon and Hollas using both direct absorption spectroscopy of 1,4-benzodioxan vapour and laser-induced fluorescence (LIF) spectroscopy in a supersonic jet [1]. The direct absorption spectra were of a room temperature sample and were therefore more congested than the jet-cooled LIF spectra. Nevertheless, the direct absorption data provided important information, as will be seen shortly. For the LIF experiments, both excitation and dispersed fluorescence methods were employed (see Section 11.2 for experimental details). Only a few selected aspects of the work by Gordon and Hollas are discussed here; the interested reader should consult the original papers for a more comprehensive account [1, 2].
Possible structures of 1,4-benzodioxan are shown in Figure 18.1. Assuming planarity of the benzene ring, there are three feasible structures that differ in the conformation of the dioxan ring. One possibility is that both C O bonds are displaced above (or equivalently below) the plane of the benzene ring yielding a folded structure with only a plane of symmetry (Cs point group symmetry).
13 - Ultraviolet photoelectron spectrum of CO
- Andrew M. Ellis, University of Leicester, Miklos Feher, Neurocrine Biosciences, San Diego, Timothy G. Wright, University of Nottingham
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Summary
Concepts illustrated: vibrational structure and Franck–Condon principle; adiabatic and vertical ionization energies; Koopmans's theorem; link between photoelectron spectra and molecular orbital diagrams; Morse potentials.
Carbon monoxide was one of the first molecules studied by ultraviolet photoelectron spectroscopy [1]. A typical HeI spectrum is shown in Figure 13.1. The spectrum appears to be clustered into three band systems. The starting point for interpreting this spectrum is to consider the molecular orbitals of CO and the possible electronic states of the cation formed when an electron is removed.
Electronic structures of CO and CO+
Any student familiar with chemical bonding will almost certainly be able to construct a qualitative molecular orbital diagram for a diatomic molecule composed of first row atoms. Such a diagram is shown for CO in Figure 13.2. The orbital occupancy corresponds to the ground electronic configuration 1σ22σ23σ24σ21π45σ2. The σ MOs actually have σ+ symmetry but it is not uncommon to see the superscript omitted. Since all occupied orbitals are fully occupied, the ground state is therefore a 1Σ+ state and, since it is the lowest electronic state of CO, it is given the prefix X, i.e. X1Σ+, to distinguish it from higher energy 1Σ+ states of CO.
Consider the electronic states of the cation formed by removing an electron. If the electron is removed from the highest occupied molecular orbital (HOMO), the 5 orbital, then the cation will be in a 2Σ+ state.