Ab initio quartic force field of PH3

Journal of Chemical Physics

Volumn 112, Issue 21, 2000, Pages 9624-9631

  Wang, Dong ^a   Shi, Qiang ^a   Zhu, Qing Shi ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON RESONANCE; ELECTRONIC STRUCTURE; FERMI LEVEL; FINITE DIFFERENCE METHOD; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS;

CONSISTENT POLARIZED VALENCE TRIPLE ZETA; CORE VALENCE QUADRUPLE; CORIOLIS INTERACTION; CORRELATION CONSISTENT POLARIZED VALENCE QUADRUPLE ZETA; FERMI RESONANCE; ISOTOPOMER; PHOSPHINE; WEIGHTED CORE VALENCE QUADRUPLE ZETA;

PHOSPHORUS COMPOUNDS;

EID: 0033721683     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481579     Document Type: Article

References (38)

1. G. Tarrago, N. Lacome, A. Lévy, G. Guelachvili, B. Bézard, and P. Drossart, J. Mol. Spectrosc. 154, 30 (1992).
2. D. Papaušek, H. Birk, U. Magg, and H. Jones, J. Mol. Spectrosc. 135, 105 (1989), and references therein.
3. P. Drossart, E. Lellouch, B. Bézard, J. P. Maillard, and G. Tarrago, Icarus 83, 248 (1990).
4. K. S. Noll and H. P. Larson, Icarus 89, 168 (1990).
5. P. Drossart, B. Bézard, J. P. Maillard, G. Tarrago, N. Lacome, G. Poussigue, A. Lévy, and G. Guelachvili, Bull. Am. Astron. Soc. 19, 848 (1987).
6. J. Breidung, W. Schneider, W. Thiel, H. F. Schaefer III, and J. P. Maillard. J. Mol. Spectrosc. 140, 226 (1990).
7. T. J. Lee, J. M. L. Martin, and P. R. Taylor, J. Chem. Phys. 102, 254 (1995).
8. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 108, 676 (1998).
9. J. M. L. Martin, K. K. Baldridge, and T. J. Lee, Mol. Phys. 97, 945 (1999).
10. J. F. Gaw and N. C. Handy, Chem. Phys. Lett. 121, 321 (1985).
11. N. C. Handy, J. F. Gaw, and E. D. Simandiras, J. Chem. Soc., Faraday Trans. 283, 1577 (1987).
12. T. J. Lee, A. Willetts, J. F. Gaw, and N. C. Handy, J. Chem. Phys. 90, 4330 (1989).
13. A. Willetts, J. F. Gaw, N. C. Handy, and S. Carter, J. Mol. Spectrosc. 135, 370 (1989).
14. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
15. K. A. Peterson and T. H. Dunning (unpublished).
16. GAUSSIAN 94, Revision B.1, 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. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Slefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, 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, Inc., Pittsburgh, PA, 1995.
17. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, R. Lindh, M. E. Mura, and T. Thorsteinsson, Birmingham, U.K., 1998.
18. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992), and references therein [CCSD(T) in MOLPRO]. The program to compute the perturbative triples corrections has been developed by M. J. O. Deegan and P. J. Knowles (1992).
19. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972).
20. J. F. Gaw, A. Willetts, and N. C. Handy, in Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman (JAI, Greenwich, CT, 1990).
21. J. M. L. Martin, Chem. Phys. Lett. 292, 411 (1998).
22. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 225, 473 (1994).
23. D. A. Helms and W. Gordy, J. Mol. Spectrosc. 66, 206 (1977).
24. K. Kijima and T. Tanaka, J. Mol. Spectrosc. 89, 62 (1981).
25. X.-J. Wang, M. Sci. thesis, Dalian Institute of Chemical Physics, Dalian, China, 1991; X.-J. Wang and Q.-S. Zhu, Chinese J. Chem. Phys. 5, 136 (1992).
26. X.-J. Wang, M. Sci. thesis, Dalian Institute of Chemical Physics, Dalian, China, 1991; X.-J. Wang and Q.-S. Zhu, Chinese J. Chem. Phys. 5, 136 (1992).
27. J. M. L. Martin, J. Chem. Phys. 108, 2791 (1998).
28. A. Ainetschian, U. Häring, G. Spiegl, and W. A. Kreiner, J. Mol. Spectrosc. 181, 99 (1996).
29. N. C. Handy, S. Carter, and S. M. Colwell, Mol. Phys. 96, 477 (1999), and references therein.
30. E. L. Sibert, J. Chem. Phys. 88, 4378 (1988); E. L. Sibert, Comput. Phys. Commun. 51, 149 (1988).
31. E. L. Sibert, J. Chem. Phys. 88, 4378 (1988); E. L. Sibert, Comput. Phys. Commun. 51, 149 (1988).
32. X.-G. Wang and E. L. Sibert, J. Chem. Phys. 111, 4510 (1999); X.-G. Wang, E. L. Sibert, and J. M. L. Martin, ibid. 112, 1353 (2000).
33. X.-G. Wang and E. L. Sibert, J. Chem. Phys. 111, 4510 (1999); X.-G. Wang, E. L. Sibert, and J. M. L. Martin, ibid. 112, 1353 (2000).
34. L. Fusina and M. Carlotti, J. Mol. Spectrosc. 130, 371 (1988).
35. R. J. Kshirsagar and V. A. Job, J. Mol. Spectrosc. 185, 272 (1997).
36. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 97, 8361 (1992).
37. A. Baladacci, V. M. Devi, and K. N. Rao, J. Mol. Spectrosc. 81, 179 (1980).
38. T. Tipton, J.-I. Choe, and S. G. Kukolich, J Phys. Chem. 90, 1534 (1986).