Thom H. Dunning, Jr.

1. Front Matter

   Pages i-vii

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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

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.

• Ab initio potential energy curves
• Atomic multiplet states
• Conventional Electronic Structure Methods
• Metal-Metal Multiple Bonding
• Thom H. Dunning Festschrift
• Wavefunction Diagnostics

• 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

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

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