Hund's multiplicity rule: A unified interpretation

Theoretical Chemistry Accounts

Volumn 110, Issue 5, 2003, Pages 338-344

  Liu, Shubin ^a,b   Langenaeker, Wilfried ^c  

^a UNIVERSITY OF NORTH CAROLINA   (United States)

^b HUNAN NORMAL UNIVERSITY   (China)

^c VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

Density functional theory; Highest occupied molecular orbital; Hund's rule; Janak theorem

Indexed keywords

ARTICLE; ATOMIC PARTICLE; CALCULATION; CHEMICAL REACTION KINETICS; CHEMISTRY; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; MATHEMATICAL ANALYSIS; MOLECULE;

EID: 0346331900     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0487-6     Document Type: Article

References (39)

1. Slater JC (1960) Quantum theory of atomic structure, vol 1. McGraw-Hill, New York
2. Katrile J, Pauncz R (1977) Advances in quantum chemistry, vol 10. Academic, New York, pp 143-185
3. Davidson ER (1965) J Chem Phys 42:4199
4. Messer RP, Birss FW (1969) J Phys Chem 73:2085
5. Katriel J (1972) Theor Chim Acta 23:309
6. Shim I, Dahl JP (1978) Theor Chim Acta 48:165
7. Boyd RJ (1984) Nature 310:480
8. Colpa JP, Brown RE (1978) J Chem Phys 68:4248
9. Brown RE, Colpa JP (1983) Int J Quantum Chem 24:593
10. Darvesh KV, Boyd RJ (1987) J Chem Phys 87:5329
11. Darvesh KV, Boyd RJ (1989) J Chem Phys 90:5643
12. Darvesh KV, Fricker PD, Boyd RJ (1990) J Phys Chem 94:3480
13. Liu S, Yu Y (1991) J Mol Struct (THEOCHEM) 235:115
14. Liu S, Liu X, Yang Q, Yu Y (1991) J Mol Struct (THEOCHEM) 251:271
15. Koga T, Aoki H, Thakkar AJ (1996) Can J Chem 74:775
16. Koga T, Thakkar AJ (1996) Int J Quantum Chem 57:89
17. Koga T, Takagi T, Thakkar AJ (1996) Theor Chim Acta 93:157
18. Hohenberg P, Kohn W (1964) Phys Rev B 136:864
19. Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, Oxford
20. March NH (1992) Electron density theory of atoms and molecules. Academic, London.
21. Theophilou AK (1978) J Phys C 12:5419
22. Gross EKU, Oliveira LN, Kohn W (1988) Phys Rev A 37:2821
23. Nagy Á (1997) Adv Quantum Chem 29:159
24. Levy M (1995) Phys Rev A 52:R4313.
25. Görling A (1996) Phys Rev A 54:3912
26. Nagy A (1996) Phys Rev A 57:1672
27. Janak JF (1978) Phys Rev B 18:7165
28. Borden WT, Davidson ER (1977) J Am Chem Soc 99:4587
29. Levy M, Nagy A (1999) Phys Rev A 59:1687
30. (a) Görling A, Ernzerhof M (1995) Phys Rev A 51:4501;
31. (b) Gritsenko OV, Schipper PRT, Baerends EJ (1997) J Chem Phys 107:6693
32. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA (1995) Gaussian 94, revision E.3. Gaussian, Pittsburgh, PA
33. Dunning TH Jr (1989) J Chem Phys 90:1007
34. Gill PMW, Johnson BG, Pople JA, Frisch MJ (1992) Chem Phys Lett 197:499
35. Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys 96:6796
36. Morrison RC (1994) Int J Quantum Chem 49:649
37. Pearson RG (1987) J Chem Ed 64:561
38. Pearson RG (1993) Acc Chem Res 26:250
39. Parr RG, Zhou Z (1993) Acc Chem Res 26:256