Insights into the perplexing nature of the bonding in C2 from generalized valence bond calculations

Journal of Chemical Theory and Computation

Volumn 10, Issue 1, 2014, Pages 195-201

  Xu, Lu T ^a   Dunning Jr , Thom H ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84892564939     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400867h     Document Type: Article

References (41)

1. 2 in all its guises Am. Sci. 1995, 83, 309-311
2. Mulliken, R. S. Note on electronic states of diatomic carbon, and the carbon-carbon bond Phys. Rev. 1939, 56, 778-781
3. 2 molecule: A valence bond study J. Chem. Theory Comput. 2011, 7, 121-130
4. 2 and analogous eight-valence electron species Nat. Chem. 2012, 4, 195-200
5. Schleyer, P. v. R.; Maslak, P.; Chandrasekhar, J.; Grev, R. S. Is a CC quadruple bond possible? Tetrahedron 1993, 34, 6387-6390
6. Shaik, S.; Rzepa, H. S.; Hoffmann, R. One molecule, two atoms, three views, four bonds Angew. Chem., Int. Ed. 2013, 52, 3020-3033
7. Frenking, G.; Hermann, M. Critical comments on "One molecule, two atoms, three views, four bonds Angew. Chem., Int. Ed. 2013, 52, 5922-5925
8. Danovich, D.; Shaik, S.; Rzepa, H. S.; Hoffmann, R. A response to the "Critical comments on 'One molecule, two atoms, three views, four bonds' Angew. Chem., Int. Ed. 2013, 52, 5926
9. Lewis, G. N. The atom and the molecule J. Am. Chem. Soc. 1916, 38, 762-785
10. Langmuir, I. The arrangement of electrons in atoms and molecules J. Am. Chem. Soc. 1919, 41, 868-934
11. Heitler, W.; London, F. Interaction between neutral atoms and homonuclear binding according to quantum mechanics Z. Phys. 1927, 44, 455-472
12. Ruedenberg, K.; Schmidt, M. W. Why does electron sharing lead to covalent bonding? A variational analysis J. Comput. Chem. 2007, 28, 391-410
13. Xu, L. T.; Dunning, T. H., Jr. unpublished.
14. Raos, G.; Gerratt, J.; Cooper, D. L.; Raimondi, M. On the role of different spin bases within spin-coupled theory Mol. Phys. 1993, 79, 197-216
15. Goddard, W. A., III Improved quantum theory of many-electron systems. II. The basic method Phys. Rev. 1967, 157, 81-93
16. Goddard, W. A., III; Dunning, T. H., Jr.; Hunt, W. J.; Hay, P. J. Generalized valence bond description of bonding in low-lying states of molecules Acc. Chem. Res. 1973, 6, 368-376 and references therein.
17. Gerratt, J.; Cooper, D. L.; Karadakov, P. B.; Raimondi, M. Modern valence bond theory Chem. Soc. Rev. 1997, 87-100 and references therein
18. Roos, B. O. The complete active space SCF method in a fock-based super-CI formulation Int. J. Quantum Chem. 1980, S14, 175-189 and references therein
19. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Are atoms intrinsic to molecular electronic wave functions? Chem. Phys. 1982, 71, 41-49 and other papers in this series
20. Werner, H.-J.; Knowles, P. J. An efficient internally contracted multiconfig-uration-reference configuration interaction method J. Chem. Phys. 1988, 89, 5803-5814
21. Langhoff, S. R.; Davidson, E. R. Configuration interaction calculations on the nitrogen molecule Int. J. Quantum Chem. 1974, 8, 61-72
22. Dunning, T. H., Jr. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 1989, 90, 1007-1023
23. 2 J. Phys. Chem. 1981, 85, 215-217
24. 2 molecule: Some perspectives J. Molec. Struct. Theochem. 1999, 487, 177-182
25. Clementi, E.; Veillard, A. Correlation energy in atomic systems. IV. Degeneracy effects J. Chem. Phys. 1966, 44, 3050-3053
26. Pauncz, R. The construction of spin eigenfunctions: An exercise book; Springer: New York, 2000; pp 15-30.
27. Kotani, M.; Siga, M. Note on the theory of electronic states of polyatomic molecules Proc. Phys.-Math. Soc. Jpn. 1937, 19, 471
28. Kotani, M. On the valence theory of the methane molecule. I Proc. Phys.-Math Soc. Jpn. 1937, 19, 460-470
29. Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. Molpro, version 2009.1; University College Cardiff Consultants Ltd.: Cardiff, UK, 2009, and references therein.
30. Thorsteinsson, T.; Cooper, D. L.; Gerratt, J.; Karadakov, P. B.; Raimondi, M. Modern valence bond representations of CASSCF wavefunctions Theor. Chim. Acta 1996, 93, 343-366
31. Cooper, D. L.; Thorsteinsson, T.; Gerratt, J. Fully variational optimization of modern VB wave functions using the CASVB strategy Int. J. Quantum Chem. 1997, 65, 439-451
32. Cooper, D. L.; Thorsteinsson, T.; Gerratt, J. Modern VB representations of CASSCF wave functions and the fully-variational optimization of modern VB wave functions using the CASVB strategy Adv. Quantum Chem. 1999, 32, 51-67
33. Thorsteinsson, T.; Cooper, D. L. An overview of the CASVB approach to modern valence bond calculations. In Quantum Systems in Chemistry and Physics. Vol. 1: Basic Problems and Model Systems.; Hernandez-Laguna, A.; Maruani, J.; McWeeny, R.; Wilson, S.; Kluwer: Dordrecht, 2000; pp 303-326.
34. 2H Chem. Phys. Lett. 1991, 178, 425
35. 2 J. Mol. Spectrosc. 1988, 131, 250
36. Kitaura, K.; Morokuma, K. A new energy decomposition scheme for molecular interactions with the Hartree-Fock Approximation Int. J. Quantum Chem. 1976, 10, 325-340
37. Gillespie, R. J.; Popelier, P. L. A. Chemical Bonding and Molecular Geometry; Oxford University Press, Oxford, 2001.
38. Gillespie, R. J.; Robinson, E. A. Models of molecular geometry Chem. Soc. Rev. 2005, 34, 396
39. 2O J. Chem. Phys. 1971, 55, 1236-1244
40. Söderhjelm, P.; Karlström, G.; Ryde, U. Comparison of overlap-based models for approximating the exchange-repulsion energy J. Chem. Phys. 2006, 124, 244101 and references therein.
41. Krapp, A.; Bickelhaupt, F. M.; Frenking, G. Orbital overlap and chemical bonding Chem.-Eur. J. 2006, 12, 9196-9216