Maxima of | Ψ | 2: A connection between quantum mechanics and Lewis structures

Journal of Computational Chemistry

Volumn 35, Issue 11, 2014, Pages 854-864

  Lüchow, Arne ^a,b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b Simulation Laboratory Neuroscience Bernstein Facility for Simulation and Database Technology   (Germany)

Author keywords

Lewis structure; quantum Monte Carlo; wave function analysis

Indexed keywords

CHEMICAL BONDS; ELECTRONS; MOLECULES;

ELECTRONIC WAVE FUNCTIONS; FIRST PRINCIPLES; FUNCTION ANALYSIS; LEWIS STRUCTURE; PAULI REPULSION; QUANTUM MONTE CARLO; SMALL MOLECULES; SPIN ELECTRONS;

WAVE FUNCTIONS;

EID: 84896544428     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23561     Document Type: Article

References (20)

1. G. N. Lewis, J. Am. Chem. Soc. 1916, 38, 762.
2. K. Artmann, Z. Naturforschg. 1946, 1, 426.
3. H. K. Zimmerman, P. van Rysselberghe, J. Chem. Phys. 1949, 17, 598.
4. J. W. Linnett, J. Am. Chem. Soc. 1961, 83, 2643.
5. A. Scemama, M. Caffarel, A. Savin, J. Comput. Chem. 2007, 28, 442.
6. A. Lüchow, R. Petz, J. Comput. Chem. 2011, 32, 2619.
7. D. C. Liu, J. Nocedal, Math. Prog. B, 1989, 45, 503.
8. A. Lüchow, WIREs Comput. Mol. Sci. 2011, 1, 388.
9. E. Van Lenthe, E. J. Baerends, J. Comput. Chem. 2003, 24, 1142.
10. K. E. Schmidt, J. W. Moskowitz, J. Chem. Phys. 1990, 93, 4172.
11. J. Toulouse, C. J. Umrigar, J. Chem. Phys. 2007, 126, 084102.
12. S. Manten, A. Lüchow, J. Chem. Phys. 2001, 115, 5362.
13. R. F. W. Bader, Atom in Molecules: A Quantum Theory, Oxford University Press: Oxford, 1990.
14. W. Wu, P. Su, S. Shaik, P. C. Hiberty, Chem. Rev. 2011, 111, 7557.
15. A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397.
16. A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss, H. G. von Schnering, Angew. Chem. Int. Ed. 1992, 31, 187.
17. S. F. Boys, Rev. Mod. Phys. 1960, 32, 296.
18. C. Edmiston, K. Ruedenberg, Rev. Mod. Phys. 1963, 35, 457.
19. T. Kato, Commun. Pure Appl. Math. 1957, 10, 151.
20. C. R. Myers, C. J. Umrigar, J. P. Sethna, J. D. Morgan, III, Phys. Rev. A 1991, 44, 5537.