Interpretation of Hund's multiplicity rule for the carbon atom

Journal of Chemical Physics

Volumn 121, Issue 15, 2004, Pages 7144-7147

  Hongo, Kenta ^a   Maezono, Ryo ^b   Kawazoe, Yoshiyuki ^a   Yasuhara, Hiroshi ^a   Towler, M D ^c   Needs, R J ^c  

^a TOHOKU UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; EIGENVALUES AND EIGENFUNCTIONS; ERROR ANALYSIS; ESTIMATION; FUNCTIONS; HAMILTONIANS; MATHEMATICAL OPERATORS; MONTE CARLO METHODS; OPTIMIZATION; POTENTIAL ENERGY; QUANTUM THEORY;

CONFIGURATION INTERACTION (CI); CONFIGURATION STATE FUNCTIONS (CSF); HARTREE-FOCK (HF) THEORY; QUANTUM MONTE CARLO (QMC) METHOD;

CARBON;

EID: 8344229218     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1795151     Document Type: Article

References (34)

1. F. Hund, Z. Phys. 33, 345 (1925); 34, 296 (1925); Linienspektren und Periodisches System der Elemente (Springer, Berlin, 1927).
2. F. Hund, Z. Phys. 33, 345 (1925); 34, 296 (1925); Linienspektren und Periodisches System der Elemente (Springer, Berlin, 1927).
3. F. Hund, Z. Phys. 33, 345 (1925); 34, 296 (1925); Linienspektren und Periodisches System der Elemente (Springer, Berlin, 1927).
4. J. C. Slater, Phys. Rev. 34, 1293 (1929).
5. S. Fraga, J. Karwouski, and K. M. S. Saxena, Handbook of Atomic Data (Elsevier, Amsterdam, 1976).
6. E. R. Davidson, J. Chem. Phys. 41, 656 (1964); 42, 4199 (1965).
7. E. R. Davidson, J. Chem. Phys. 41, 656 (1964); 42, 4199 (1965).
8. J. Katriel, Theor. Chim. Acta 23, 309 (1972).
9. J. Katriel and R. Pauncz, Adv. Quantum Chem. 10, 143 (1977).
10. J. P. Colpa, A. J. Thakkar, V. H. Smith, Jr., and P. Randle, Mol. Phys. 29, 1861 (1975).
11. T. Koga, H. Matsuyama, J. S. Dehesa, and A. J. Thakkar, J. Chem. Phys. 110, 5763 (1999).
12. R. J. Boyd and C. A. Coulson, J. Phys. B 6, 782 (1973); 7, 1805 (1974).
13. R. J. Boyd and C. A. Coulson, J. Phys. B 6, 782 (1973); 7, 1805 (1974).
14. R. J. Boyd, Nature (London) 310, 480 (1984).
15. K. V. Darvesh and R. J. Boyd, J. Chem. Phys. 87, 5329 (1987): 90, 5638 (1989).
16. K. V. Darvesh and R. J. Boyd, J. Chem. Phys. 87, 5329 (1987): 90, 5638 (1989).
17. K. V. Darvesh, P. D. Fricker, and R. J. Boyd, J. Phys. Chem. 94, 3480 (1990).
18. K. V. Darvesh, P. D. Fricker, and R. J. Boyd, Chem. Phys. 157, 99 (1991).
19. A. Lemberger and R. Pauncz, Acta Phys. Acad. Sci. Hung. 27, 169 (1969).
20. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
21. J. B. Anderson, J. Chem. Phys. 65, 4121 (1976).
22. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982).
23. R. J. Jastrow, Phys. Rev. 98, 1479 (1955).
24. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, revision A.11.1, Gaussian Inc., Pittsburgh, PA, 2001.
25. A. Ma, M. D. Towler, N. D. Drummond, and R. J. Needs (unpublished).
26. T. Kato, Commun. Pure Appl. Math. 10, 151 (1957).
27. A. J. Williamson, S. D. Kenny, G. Rajagopal, A. J. James, R. J. Needs, L. M. Fraser, W. M. C. Foulkes, and P. Maccallum, Phys. Rev. B 53, 9640 (1996).
28. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
29. P. R. C. Kent, R. J. Needs, and G. Rajagopal, Phys. Rev. B 59, 12344 (1999).
30. R. J. Needs, M. D. Towler, N. D. Drummond, P. R. C. Kent, G. Rajagopal, and A. J. Williamson, CASINO version 1.5 User's Manual (University of Cambridge, Cambridge, 2002).
31. D. M. Ceperley and M. H. Kalos, in Monte Carlo Methods in Statistical Physics, edited by K. Binder (Springer, Berlin, 1979), pp. 145-194.
32. E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. Mesier Umar, and C. Froese Fischer, Phys. Rev. A 44, 7071 (1991).
33. T. Noro, M. Sekiya, and T. Koga, Theor. Chem. Acc. 98, 25 (1997).
34. See Figs. 7 and 8 in Ref. 15.