X̃ 1A1, ã 3B1, Ã 1B1, and B̃ 1A1 electronic states of PH+2

Journal of Physical Chemistry A

Volumn 101, Issue 37, 1997, Pages 6955-6963

  Van Huis, Timothy J ^a,b   Yamaguchi, Yukio ^a   Sherrill, C David ^a,c   Schaefer III, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

^b Abraham Baldwin   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; ELECTRONIC DENSITY OF STATES; IONIZATION; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS;

DIPOLE MOMENTS;

PHOSPHORUS COMPOUNDS;

EID: 84866191381     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970980i     Document Type: Article

References (74)

1. Herzberg, G. Proc. R. Soc. London Ser. A 1961, 262, 291.
2. Foster, J. M.; Boys, S. F. Rev. Mod. Phys. 1960, 32, 305.
3. Bender, C. F.; Schaefer, H. F. J. Amer. Chem. Soc. 1970, 92, 4984.
4. Sherrill, C. D.; Van Huis, T. J.; Yamaguchi, Y.; Schaefer, H. F. THEOCHEM, special issue on bench mark computations, in press. See methods and references therein.
5. Petek, H.; Nesbitt, D. J.; Moore, C. B.; Birss, F. W.; Ramsay, D. A. J. Chem. Phys. 1987, 86, 1189.
6. Duxbury, G.; Jungen, C. Mol. Phys. 1988, 63, 981.
7. Jensen, P.; Bunker, P. R. J. Chem. Phys. 1988, 89, 1327.
8. Comeau, D. C.; Shavitt, I.; Jensen, P.; Bunker, P. R. J. Chem. Phys. 1989, 90, 6491.
9. Petek, H.; Nesbitt, D. J.; Darwin, D. C.; Ogilby, P. R.; Moore, C. B.; Ramsay, D. A. J. Chem. Phys. 1989, 91, 6566.
10. Green, W. H.; Handy, N. C.; Knowles, P. J.; Carter, S. J. Chem. Phys. 1991, 94, 118.
11. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1995, 103, 4572.
12. Yamaguchi, Y.; Sherrill, C. D.; Schaefer, H. F. J. Phys. Chem. 1996, 100, 7911.
13. Shavitt, I. Tetrahedron 1985, 41, 1531.
14. Davidson, E. R.; Feller, D.; Phillips, P. Chem. Phys. Lett. 1980, 76, 416.
15. Handy, N. C.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1986, 84, 4481.
16. Balasubramanian, K.; McLean, A. D. J. Chem. Phys. 1986, 85, 5117.
17. Bauschlicher, C. W.; Langhoff, S. R.; Taylor, P. R. J. Chem. Phys. 1987, 87, 387.
18. Balasubramanian, K. Chem. Phys. Lett. 1993, 204, 601.
19. Balasubramanian, K.; Chung, Y. S.; Glaunsinger, W. S. J. Chem. Phys. 1993, 98, 8859.
20. Cramer, C. J.; Dulles, F. J.; Storer, J. W.; Worthington, S. E. Chem. Phys. Lett. 1994, 218, 387.
21. Karolczak, J.; Harper, W. W.; Grev, R. S.; Clouthier, D. J. J. Chem. Phys. 1995, 103, 2839.
22. Vager, Z.; Naaman, R.; Kanter, E. P. In Ion and Cluster Ion Spectroscopy and Structure; Maier, J. P., Ed.; Elsevier Science Publishers B. V.: Amsterdam, The Netherlands, 1989.
23. Turner, B. E.; Bally, J. Astrophys. J. Lett. 87, 321, L75.
24. Ziurys, L. M. Astrophys. J. Lett. 1987, 321, L81.
25. Ridgeway, S. T.; Wallace, L.; Smith, G. R. Astrophys. J. 1976, 207, 1002.
26. Thorne, L. R.; Anicich, V. G.; Huntress, W. T. Chem. Phys. Lett. 1983, 98, 162.
27. Smith, D.; McIntosh, B. J.; Adams, N. G. J. Chem. Phys. 1989, 90, 6213.
28. Esseffar, M.; Luna, A.; Mó, O.; Yáñez, M. Chem. Phys. Lett. 1994, 223, 240.
29. Parish, M. B. J. Electrochem. Soc. 1980, 127, 2729.
30. Berkowitz, J. J. Chem. Phys. 1988, 89, 7065.
31. Edwards, C. P.; Jackson, P. A.; MacLean, C. S.; Sarre, P. J. Bull. Soc. Chim. Belg. 1983, 92, 605.
32. Berkowitz, J.; Curtiss, L. A.; Gibson, S. T.; Greene, J. P.; Hillhouse, G. L.; Pople, J. A. J. Chem. Phys. 1986, 84, 375.
33. Berkowitz, J.; Cho, H. J. Chem. Phys. 1989, 90, 1.
34. Ball, J. R.; Thomson, C. Int. J. Quantum Chem. 1978, 14, 39.
35. Dyke, J. M.; Jonathan, N.; Morris, A. Int. Rev. Phys. Chem. 1982, 2, 22.
36. Pople, J. A.; Curtiss, L. A. J. Phys. Chem. 1987, 91, 3637.
37. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
38. Bruna, P. J.; Peyerimhoff, S. D. Bull. Soc. Chim. Belg. 1983, 92, 525.
39. Bruna, P. J.; Hirsch, G.; Buenker, R. J.; Peyerimhoff, S. D. In Molecular Ions-Geometric and Electronic Structures; Berkowitz, J., Groeneveld, K. O., Eds.; Plenum: New York, 1983; Vol. 90, pp 309-354.
40. Bauer, C.; Hirst, D. M.; Batey, A. D.; Sarre, P. J.; Rosmus, P. J. Chem. Soc., Faraday Trans. 1995, 91, 2053.
41. Stephens, J. C.; Yamaguchi, Y.; Sherrill, C. D.; Schaefer, H. F. It should be noted that the basis set used in this work was similar in every way except that three sets of Cartesian d- and f-like functions were used (unpublished).
42. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
43. Huzinaga, S. Approximate Atomic Wavefunctions, Vol. II; Department of Chemistry: University of Alberta, 1971.
44. Dunning, T. H. J. Chem. Phys. 1971, 55, 716.
45. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
46. Lee, T. J.; Schaefer, H. F. J. Chem. Phys. 1985, 83, 1784.
47. Pulay, P. Mol. Phys. 1969, 17, 197.
48. Pulay, P. In Modern Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum Press: New York, 1977; Vol. 4, pp 153-185.
49. Yamaguchi, Y.; Osamura, Y.; Goddard, J. D.; Schaefer, H. F. A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory; Oxford University Press: New York, 1994.
50. Saxe, P.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1982, 77, 5647.
51. Osamura, Y.; Yamaguchi, Y.; Saxe, P.; Vincent, M. A.; Gaw, J. F.; Schaefer, H. F. Chem. Phys. 1982, 72, 131.
52. Osamura, Y.; Yamaguchi, Y.; Saxe, P.; Fox, D. J.; Vincent, M. A.; Schaefer, H. F. J. Mol. Struct. 1983, 103, 183.
53. Yamaguchi, Y.; Frisch, M. J.; Gaw, J. F.; Schaefer, H. F.; Binkley, J. S. J. Chem. Phys. 1986, 84, 2262.
54. Yamaguchi, Y.; Osamura, Y.; Schaefer, H. F. J. Am. Chem. Soc. 1983, 105, 7506.
55. Yamaguchi, Y.; Frisch, M. J.; Lee, T. J.; Schaefer, H. F.; Binkley, J. S. Theor. Chim. Acta 1986, 69, 337.
56. Brooks, B. R.; Laidig, W. D.; Saxe, P.; Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1980, 72, 4652.
57. Rice, J. E.; Amos, R. D.; Handy, N. C.; Lee, T. J.; Schaefer, H. F. J. Chem. Phys. 1986, 85, 963.
58. Lee, T. J.; Allen, W. D.; Schaefer, H. F. J. Chem. Phys. 1987, 87, 7062.
59. Allen, W. D.; Schaefer, H. F. J. Chem. Phys. 1987, 87, 7076.
60. King, R. A.; Schaefer, H. F. Spectrochim. Acta, in press.
61. Janssen, C. L.; Seidl, E. T.; Scuseria, G. E.; Hamilton, T. P.; Yamaguchi, Y.; Remington, R. B.; Xie, Y.; Vacek, G.; Sherrill, C. D.; Crawford, T. D.; Fermann, J. T.; Allen, W. D.; Brooks, B. R.; Fitzgerald, G. B.; Fox, D. J.; Gaw, J. F.; Handy, N. C.; Laidig, W. D.; Lee, T. J.; Pitzer, R. M; Rice, J. E.; Saxe, P.; Scheiner, A. C.; Schaefer, H. F. PSI 2.0.8.; PSITECH, Inc.: Watkinsville, GA 30677, 1995. This program is generally available for a handling fee of $100.
62. Siegbahn, P. E. M.; Heiberg, A.; Roos, B. O.; Levy, B. Phys. Scr. 1980, 21, 323.
63. Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157.
64. Roos, B. O. Int. J. Quantum Chem. 1980, S14, 175.
65. Schaefer, H. F. Ph.D. Thesis, Department of Chemistry, Stanford University, Stanford, CA, April 1969.
66. Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1980, 73, 2310.
67. Thomas, J. R.; DeLeeuw, B. J.; Vacek, G.; Crawford, T. D.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1993, 99, 403.
68. Besler, B. H.; Scuseria, G. E.; Scheiner, A. C.; Schaefer, H. F. J. Chem. Phys. 1988, 89, 360.
69. Bunker, P. R.; Jensen, P.; Yamaguchi, Y.; Schaefer, H. F. J. Mol. Spectrosc. 1996, 179, 263.
70. Bunker, P. R.; Jensen, P.; Yamaguchi, Y.; Schaefer, H. F. J. Phys. Chem. 1996, 100, 18088.
71. Walsh, A. D. J. Chem. Soc. 1953, 2260.
72. Yamaguchi, Y.; Van Huis, T. J.; Sherrill, C. D.; Schaefer, H. F. Spectrochim. Acta, in press.
73. Badger, R. M. J. Chem. Phys. 1934, 2, 128.
74. Badger, R. M. J. Chem. Phys. 1935, 3, 710.