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Thom H. Dunning, Jr.

A Festschrift from Theoretical Chemistry Accounts

  • Book
  • © 2015

Overview

Editors:
  1. Angela K. Wilson

    1. Department of Chemistry, University of North Texas, Denton, USA

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    You can also search for this editor in PubMed   Google Scholar

  2. Kirk A. Peterson

    1. Department of Chemistry, Washington State University, Pullman, USA

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    You can also search for this editor in PubMed   Google Scholar

  3. David E. Woon

    1. Department of Chemistry, University of Illinois, Urbana, USA

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  • Selected contributions from the journal Theoretical Chemistry Accounts
  • Now available in hardcover
  • Written by experts

Part of the book series: Highlights in Theoretical Chemistry (HITC, volume 10)

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Table of contents (32 chapters)

  1. Front Matter

    Pages i-vii
    Download chapter PDF

  2. Thom H. Dunning, Jr.: Contributions to chemical theory and computing

    • Angela K. Wilson, Kirk A. Peterson, David E. Woon
    Pages 1-4

  3. The nature of the SO bond of chlorinated sulfur–oxygen compounds

    • Beth A. Lindquist, Thom H. Dunning Jr.
    Pages 5-17

  4. Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5 p and 6 p elements

    • David H. Bross, Kirk A. Peterson
    Pages 19-30

  5. Improved accuracy benchmarks of small molecules using correlation consistent basis sets

    • David Feller, Kirk A. Peterson, Branko Ruscic
    Pages 31-46

  6. Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

    • Jeffery S. Boschen, Daniel Theis, Klaus Ruedenberg, Theresa L. Windus
    Pages 47-58

  7. Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4

    • P. Jerabek, G. Frenking
    Pages 59-67

  8. Accurate first principles calculations on chlorine fluoride ClF and its ions ClF±

    • Athanassios A. Vassilakis, Apostolos Kalemos, Aristides Mavridis
    Pages 69-83

  9. Negative electron affinities from conventional electronic structure methods

    • Kenneth D. Jordan, Vamsee K. Voora, Jack Simons
    Pages 85-99

  10. The V state of ethylene: valence bond theory takes up the challenge

    • Wei Wu, Huaiyu Zhang, Benoît Braïda, Sason Shaik, Philippe C. Hiberty
    Pages 101-113

  11. Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction

    • Lawrence B. Harding, Stephen J. Klippenstein, Hans Lischka, Ron Shepard
    Pages 115-121

  12. Modern valence-bond description of aromatic annulene ions

    • Peter B. Karadakov, David L. Cooper
    Pages 123-130

  13. Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model

    • Jeff Leiding, David E. Woon, Thom H. Dunning Jr.
    Pages 131-139

  14. MULTIMODE calculations of the infrared spectra of \( {\mathrm H}_7^ + \) and \( {\mathrm D}_7^ + \) using ab initio potential energy and dipole moment surfaces

    • Chen Qu, Rita Prosmiti, Joel M. Bowman
    Pages 141-147

  15. Properties of local vibrational modes: the infrared intensity

    • Wenli Zou, Dieter Cremer
    Pages 149-163

  16. The infrared spectra of C96H25 compared with that of C96H24

    • Charles W. Bauschlicher Jr., Alessandra Ricca
    Pages 165-172

  17. The mechanism of the cycloaddition reaction of 1,3-dipole molecules with acetylene: an investigation with the unified reaction valley approach

    • Marek Freindorf, Thomas Sexton, Elfi Kraka, Dieter Cremer
    Pages 173-190

  18. Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

    • Branko Ruscic, David Feller, Kirk A. Peterson
    Pages 191-202

  19. Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods

    • Varun Rishi, Ajith Perera, Rodney Bartlett
    Pages 203-212

  20. Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

    • Hui Wang, Dong Die, Hongyan Wang, Yaoming Xie, R. Bruce King, Henry F. Schaefer III
    Pages 213-222
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About this book

In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

Editors and Affiliations

  • Department of Chemistry, University of North Texas, Denton, USA

    Angela K. Wilson

  • Department of Chemistry, Washington State University, Pullman, USA

    Kirk A. Peterson

  • Department of Chemistry, University of Illinois, Urbana, USA

    David E. Woon

About the editors

Angela K. Wilson · Kirk A. Peterson · David E. Woon

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