Ab initio potential energy surface for vibrational state calculations of H2CO

Journal of Chemical Physics

Volumn 118, Issue 4, 2003, Pages 1653-1660

  Yagi, Kiyoshi ^a   Oyanagi, Chikako ^b   Taketsugu, Tetsuya ^b   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b OCHANOMIZU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BAND STRUCTURE; CALCULATIONS; INTERPOLATION; MOLECULAR VIBRATIONS; PHASE EQUILIBRIA; POTENTIAL ENERGY; SURFACES;

FOURTH-ORDER TAYLOR EXPANSIONS; POTENTIAL ENERGY SURFACE; SHEPARD INTERPOLATION; VIBRATIONAL CONFIGURATION INTERACTION METHODS; VIBRATIONAL ENERGIES; VIBRATIONAL STATE;

CARBON INORGANIC COMPOUNDS;

EID: 0037460267     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1531105     Document Type: Article

References (38)

1. M. Born and R. Oppenheimer, Ann. Phys. (Leipzig) 84, 457 (1927).
2. M. S. Gordon, G. M. Chaban, and T. Taketsugu, J. Phys. Chem. 100, 11512 (1996).
3. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Chem. Phys. 111, 1823 (1999).
4. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Phys. Chem. A 104, 2772 (2000).
5. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Phys. Chem. A 104, 10035 (2000).
6. G. M. Chaban and R. B. Gerber, J. Chem. Phys. 115, 1340 (2001).
7. J. M. Bowman, J. Chem. Phys. 68, 608 (1978).
8. R. B. Gerber and M. A. Ratner, Chem. Phys. Lett. 68, 195 (1979).
9. K. M. Christoffel and J. M. Bowman, Chem. Phys. Lett. 85, 220 (1982).
10. J. M. Bowman, Acc. Chem. Res. 19, 202 (1986).
11. K. Yagi, T. Taketsugu, K. Hirao, and M. S. Gordon, J. Chem. Phys. 113, 1005 (2000).
12. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
13. S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107, 10458 (1997).
14. S. Irle and J. M. Bowman, J. Chem. Phys. 113, 8401 (2000).
15. S. Carter, J. M. Bowman, and B. J. Braams, Chem. Phys. Lett. 342, 636 (2001).
16. S. Carter and N. C. Handy, Chem. Phys. Lett. 352, 1 (2002).
17. K. Yagi, T. Taketsugu, and K. Hirao, J. Chem. Phys. 116, 3963 (2002).
18. J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994).
19. K. Yagi, T. Taketsugu, and K. Hirao, J. Chem. Phys. 115, 10647 (2001).
20. B. Maessen and M. Wolfsberg, J. Chem. Phys. 80, 4651 (1984).
21. H. Romanowski, J. M. Bowman, and L. B. Harding, J. Chem. Phys. 82, 4155 (1985).
22. M. Aoyagi, S. K. Gray, and M. J. Davis, J. Opt. Soc. Am. B 7, 1859 (1990).
23. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Mol. Spectrosc. 160, 105 (1993).
24. S. Carter, N. Pinnavaia, and N. C. Handy, Chem. Phys. Lett. 240, 400 (1995).
25. D. C. Burleigh, A. B. McCoy, and E. L. Sibert III, J. Chem. Phys. 104, 480 (1996).
26. D. E. Reisner, R. W. Field, J. L. Kinsey, and H.-L. Dai, J. Chem. Phys. 80, 5968 (1984).
27. R. J. Bouwens, J. A. Hammerschmidt, M. M. Grzeskowiak, T. A. Stegink, P. M. Yorba, and W. F. Polik, J. Chem. Phys. 104, 460 (1996).
28. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
29. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
30. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
31. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
32. M. J. Frisch et al., Gaussian 98, Revision A.5. Gaussian, Inc., Pittsburgh, PA, 1998.
33. S. Carter, H. M. Shnider, and J. M. Bowman, J. Chem. Phys. 110, 8417 (1999).
34. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
35. MOLPRO, a package of ab initio programs designed by H.-J. Wermer and P. J. Knowles, version 2002.1.
36. Multimore, a variational code for the calculation of rovibrational energies of large polyatomic molecules, S. Carter and J. M. Bowman, with contributions from N. Handy; S. Carter and J. M. Bowman, J. Chem. Phys. 108, 4397 (1998)
37. S. Carter, J. M. Bowman, and N. Handy, Theor. Chem. Acc. 100, 191 (1998); for online documentation, etc., visit www.emory.edu/CHEMISTRY/faculty/bowman/multimode
38. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973).