Computational study of the spectroscopic constants of the ground state of the As2 molecule

Chemical Physics Letters

Volumn 274, Issue 1-3, 1997, Pages 264-268

  Mochizuki, Yuji ^a   Tanaka, Kiyoshi ^b  

^a NEC CORPORATION   (Japan)

^b UNIVERSITY OF ELECTRO COMMUNICATIONS   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031206241     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00655-6     Document Type: Article

References (25)

1. [1] K. Balasubramanian, J. Mol. Spectrosc. 121 (1987) 465.
2. [2] L.-S. Wang, Y.T. Lee, D.A. Shirley, K. Balasubramanian, P. Feng, J. Chem. Phys. 93 (1990) 6310.
3. [3] U. Meier, S.D. Peyerimhoff, F. Grein, Chem. Phys. 150 (1991) 331.
4. [4] G.E. Scuseria, J. Chem. Phys. 92 (1990) 6722.
5. [5] Y. Mochizuki, T. Takada, C. Sasaoka, A. Usui, E. Miyoshi, Y. Sakai, Phys. Rev. B 49 (1994) 4658.
6. [6] K.P. Huber and G. Herzberg, Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure, Vol. IV (Van Nostrand, New York, 1979).
7. [7] R. Ahlrichs, K. Jankowski, J. Wasilewski, Chem. Phys. 111 (1987) 263.
8. [8] J. Almlöf, B.J. Deleeuw, P.R. Taylor, C.W. Bauschlicher Jr., P. Siegbahn, Int. J. Quantum Chem. Symp. 23 (1989) 345.
9. [9] H.-J. Werner, P.J. Knowles, J. Chem. Phys. 94 (1991) 1264.
10. [10] C.W. Bauschlicher Jr., H. Partridge, J. Chem. Phys. 100 (1994) 4329.
11. [11] A. Shäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
12. [12] S.F. Boys, F. Bernardi, Mol. Phys. 19 (1970) 553.
13. [13] S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai and H. Tatewaki, Gaussian Basis for Molecular Calculations (Elsevier, Amsterdam, 1984).
14. [14] B.O. Roos, P.R. Taylor, P.E.M. Siegbahn, Chem. Phys. 48 (1980) 157.
15. [15] S.R. Langhoff, E.R. Davidson, Int. J. Quantum Chem. 8 (1974) 61.
16. [16] R. Ahlrichs, S. Brode, C. Ehrhardt, J. Am. Chem. Soc. 107 (1985) 7260.
17. [17] Y. Sakai, E. Miyoshi, M. Klobukowski and S. Huzinaga, J. Chem. Phys., in press.
18. [18] U. Meier, S.D. Peyerimhoff, J. Mol. Spectrosc. 134 (1989) 259.
19. [19] K. Tanaka, T. Sakai, H. Terashima, Theor. Chim. Acta 76 (1989) 213.
20. [20] T. Sakai, K. Tanaka, Theor. Chim. Acta 85 (1993) 451.
21. [21] B. Liu, B. Lengsfield and M. Yoshimine are the major authors of ALCHEMY-II, a suite of MO calculation programs, IBM Corporation [22-24].
22. [22] B.H. Lengthfield III, J. Chem. Phys. 73 (1980) 382.
23. [23] B.H. Lengthfield III, B. Liu, J. Chem. Phys. 75 (1981) 478.
24. [24] B. Liu, M. Yoshimine, J. Chem. Phys. 74 (1981) 612.
25. [25] Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0 at the internet address of http://www.emsl.pnl. gov:2080/forms/basisform.html