Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

Chemical Physics Letters

Volumn 252, Issue 3-4, 1996, Pages 211-220

  Cheeseman, J R ^a   Frisch, M J ^a   Devlin, F J ^b   Stephens, P J ^b  

^a Lorentzian Incorporated   (United States)

^b UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030580848     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00154-6     Document Type: Article

References (33)

1. [1] P.J. Stephens and M.A. Lowe, Ann. Rev. Phys. Chem. 36 (1985) 213.
2. [2] P.J. Stephens, J. Phys. Chem. 89 (1985) 748.
3. [3] P.J. Stephens, J. Phys. Chem. 91 (1987) 1712.
4. [4] T. Ziegler, Chem. Rev. 91 (1991) 651.
5. [5] R.D. Amos, Advan. Chem. Phys. 67 (1987) 99; P. Pulay, Advan. Chem. Phys. 67 (1987) 214.
6. [5] R.D. Amos, Advan. Chem. Phys. 67 (1987) 99; P. Pulay, Advan. Chem. Phys. 67 (1987) 214.
7. [6] B.G. Johnson and M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
8. [7] J.R. Cheeseman, G.W. Trucks, T.A. Keith and M.J. Frisch, submitted.
9. [8] F. London, J. Phys. Radium (Paris) 8 (1937) 397.
10. [9] R. Ditchfield, Mol. Phys. 27 (1974) 789.
11. [10] M.J. Frisch, M. Head-Gordon and J.A. Pople, Chem. Phys. 141 (1990) 189.
12. [11] K.L. Bak, P. Jorgensen, T. Helgaker, K. Ruud and H.J.Aa. Jensen, J. Chem. Phys. 98 (1993) 8873; 100 (1994) 6620.
13. [11] K.L. Bak, P. Jorgensen, T. Helgaker, K. Ruud and H.J.Aa. Jensen, J. Chem. Phys. 98 (1993) 8873; 100 (1994) 6620.
14. [12] P.J. Stephens, K.J. Jalkanen, R.D. Amos, P. Lazzeretti and R. Zanasi, J. Phys. Chem. 94 (1990) 1811.
15. [13] P.J. Stephens, F.J. Devlin, C.F. Chabalowski and M.J. Frisch, J. Phys. Chem. 98 (1994) 11623.
16. [14] T.B. Freedman, K.M. Spencer, N. Ragunathan, L.A. Nafie, J.A. Moore and J.M. Schwab, Can J. Chem., 69 (1991) 1619.
17. [15] W. Kohn and L.J. Sham, Phys, Rev. A140 (1965) 1133.
18. [16] G. Schreckenbach and T. Ziegler, J. Phys. Chem. 99 (1995) 606.
19. [17] A.D. Becke, J. Chem. Phys. 98 (1993), 1372, 5648.
20. [18] A.M. Lee, N.C. Handy and S.M. Cowell, J. Chem. Phys. 103 (1995) 10095, and references therein.
21. [19] T. Nakanaga, J. Chem. Phys. 73 (1980) 5451; 74 (1981) 5384.
22. [19] T. Nakanaga, J. Chem. Phys. 73 (1980) 5451; 74 (1981) 5384.
23. [20] J.W. Finley and P.J. Stephens, J. Mol. Struct. THEOCHEM 357 (1995) 225.
24. [21] K.J. Jalkanen, R. Kawiecki, P.J. Stephens and R.D. Amos, J. Phys. Chem. 94 (1990) 7040.
25. [22] W.J. Hehre, L. Radom, P.R. Schleyer and J.A. Pople, Ab initio molecular orbital theory (Wiley, New York, 1986) p. 332.
26. [23] P.J. Stephens, F.J. Devlin, C.S. Ashvar, C.F. Chabalowski and M.J. Frisch, Faraday Discussions 99 (1994) 103.
27. [24] F.J. Devlin, J.W. Finley, P.J. Stephens and M.J. Frisch, J. Phys. Chem. 99 (1995) 16883.
28. [25] K.L. Bak, F.J. Devlin, C.S. Ashvar, P.R. Taylor, M.J. Frisch and P.J. Stephens, J. Phys. Chem. 99 (1995) 14918.
29. [26] M.A. Lowe, P.J. Stephens and G.A. Segal, Chem. Phys. Letters 123 (1986) 108.
30. [27] M.A. Lowe, G.A. Segal and P.J. Stephens, J. Am. Chem. Soc. 108 (1986) 248.
31. [28] R.D. Amos, N.C. Handy, K.J. Jalkanen and P.J. Stephens, Chem. Phys. Letters 133 (1987) 21.
32. [29] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Peterson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Reshy; plogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, GAUSSIAN 95, Development Version (Gaussian, Inc., Pittsburgh PA, 1995).
33. [30] P.J. Stephens, K.J. Jalkanen, F.J. Devlin and C.F. Chashy; balowski, J. Phys. Chem. 97 (1993) 6107.