Spectra of Ar-CO2 from ab initio potential energy surfaces

Journal of Chemical Physics

Volumn 112, Issue 12, 2000, Pages 5308-5319

  Misquitta, Alston J ^a   Bukowski, Robert ^a,b   Szalewicz, Krzysztof ^a  

^a UNIVERSITY OF DELAWARE   (United States)

^b UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001340861     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481120     Document Type: Article

References (96)

1. J. M. Steed, T. A. Dixon, and W. Klemperer, J. Chem. Phys. 70, 4095 (1979).
2. G. T. Fraser, A. S. Pine, and R. D. Suenram, J. Chem. Phys. 88, 6157 (1988).
3. R. W. Randall, M. A. Walsh, and B. J. Howard, Faraday Symp. Chem. Soc. 85, 13 (1988).
4. S. W. Sharpe, D. Reifschneider, C. Wittig, and R. A. Beaudet, J. Chem. Phys. 94, 233 (1991).
5. E. J. Bohac, M. D. Marshall, and R. E. Miller, J. Chem. Phys. 97, 4890 (1992).
6. H. Mäder, N. Heineking, W. Stahl, W. Jäger, and Y. Xu, J. Chem. Soc., Faraday Trans. 92, 901 (1996).
7. T. L. Cottrell, R. A. Hamilton, and R. P. Taubinger, Trans. Faraday Soc. 52, 1310 (1956).
8. R. N. Lichtenthaler and K. Schafer, Ber. Bunsenges. Phys. Chem. 73, 1525 (1969).
9. H. Sutter and R. H. Cole, J. Chem. Phys. 52, 140 (1970).
10. M. L. Martin, R. D. Trengove, K. R. Harris, and P. J. Dunlop, Aust. J. Chem. 35, 1525 (1982).
11. J. H. Dymond and E. B. Smith, The Virial Coefficients of Pure Gas Mixtures (Oxford University Press, Oxford, 1986).
12. B. Schramm and R. Gehrmann (1979), reported in Ref. 11.
13. B. Schramm and H. Schmiedel (1979), reported in Ref. 11.
14. H. J. Loesch, Chem. Phys. 13, 431 (1976).
15. A. P. Kalinin, V. N. Khromov, and V. R. Leonas, Mol. Phys. 47, 811 (1982).
16. C. Boulet, P. Isnard, and E. Arie, J. Quant. Spectrosc. Radiat. Transf. 14, 637 (1974).
17. T. W. Meyer, C. K. Rhodes, and H. A. Haus, Phys. Rev. A 12, 1993 (1975).
18. M. O. Bulanin, V. P. Bulychev, and E. B. Khodos, Opt. Spectrosc. 48, 403 (1980).
19. M. Margottin-Maclou, A. Henry, and A. Valentin, J. Chem. Phys. 96, 1715 (1992).
20. F. Thibault, J. Boissoles, R. Le Doucen, and J. P. Bouanich, J. Chem. Phys. 96, 4945 (1992).
21. R. A. Brownsword, J. S. Salh, and I. W. M. Smith, J. Chem. Soc., Faraday Trans. 91, 191 (1995).
22. J. Ballard, in Molecular Collisions in the Atmosphere, edited by A. Ernesti, J. M. Hutson, and C. F. Roche, published by Collaborative Computational Project No. 6 of the UK Engineering and Physical Sciences Research Council, Daresbury, UK, 1995.
23. M. C. Herpin and P. Lallemand, J. Quant. Spectrosc. Radiat. Transf. 15, 779 (1975).
24. B. A. Ivakin and P. E. Suetin, Sov. Phys. Tech. Phys. 9, 866 (1964).
25. J. Kestin, Y. Kobayashi, and R. T. Wood, Physica 32, 1065 (1966).
26. J. Kestin and S. T. Ro, Ber. Bunsenges. Phys. Chem. 78, 20 (1974).
27. A. E. Loiko, B. A. Ivakin, and P. E. Suetin, Sov. Phys. Tech. Phys. 19, 434 (1974).
28. H. L. Robjohns and P. J. Dunlop, Ber. Bunsenges. Phys. Chem. 88, 1239 (1984).
29. C. J. Jameson, A. K. Jameson, N. C. Smith, and K. Jackowski, J. Chem. Phys. 86, 2717 (1987).
30. M. A. ter Horst and C. J. Jameson, J. Chem. Phys. 105, 6787 (1996).
31. G. A. Parker, R. L. Snow, and R. T. Pack, J. Chem. Phys. 64, 1668 (1976).
32. R. K. Preston and R. T. Pack, J. Chem. Phys. 66, 2480 (1977).
33. A. M. Hough and B. J. Howard, J. Chem. Soc., Faraday Trans. 83, 191 (1987).
34. G. Rotzoll and A. Lübbert, J. Chem. Phys. 71, 2275 (1979).
35. G. D. Billing, Chem. Phys. 91, 327 (1984).
36. J. M. Hutson, A. Ernesti, M. M. Law, and C. F. Roche, J. Chem. Phys. 105, 9130 (1996).
37. P. J. Marshall, M. M. Szczesniak, J. Sadlej, G. Chałasiński, M. A. ter Horst, and C. J. Jameson, J. Chem. Phys. 104, 6569 (1996).
38. C. F. Roche, A. Ernesti, and J. M. Hutson, J. Chem. Phys. 104, 2156 (1996).
39. C. F. Roche, A. S. Dickinson, A. Ernesti, and J. M. Hutson, J. Chem. Phys. 107, 1824 (1997).
40. J. C. Belchior, N. H. T. Lemes, and J. P. Braga, Phys. Chem. Chem. Phys. 1, 23 (1999).
41. R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S. A. Kucharski, H. L. Williams, and B. M. Rice, J. Chem. Phys. 110, 3785 (1999).
42. T. H. Dunning, Jr. and K. A. Peterson, J. Chem. Phys. 108, 4761 (1998).
43. J. Olsen, O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 5082 (1996).
44. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
45. J. V. Burda, R. Zahradnik, P. Hobza, and M. Urban, Mol. Phys. 89, 425 (1996).
46. B. Jeziorski, R. Moszyński, and K. Szalewicz, Chem. Rev. 94, 1887 (1994).
47. K. Szalewicz and B. Jeziorski, in Molecular Interactions - From van der Waals to Strongly Bound Complexes, edited by S. Scheiner (Wiley, New York, 1997), p. 3.
48. B. Jeziorski and K. Szalewicz, in Encyclopedia of Computational Chemistry, edited by P. von Ragué Schleyer et al. (Wiley, Chichester, 1998), Vol. 2, p. 1376.
49. M. Jeziorska, B. Jeziorski, and J. Cizek, Int. J. Quantum Chem. 32, 149 (1987).
50. R. Moszyński, B. Jeziorski, A. Ratkiewicz, and S. Rybak, J. Chem. Phys. 99, 8856 (1993); R. Moszyński, S. M. Cybulski, and G. Chałasiński, ibid. 100, 4998 (1994).
51. R. Moszyński, B. Jeziorski, A. Ratkiewicz, and S. Rybak, J. Chem. Phys. 99, 8856 (1993); R. Moszyński, S. M. Cybulski, and G. Chałasiński, ibid. 100, 4998 (1994).
52. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
53. G. Chałasiński and M. M. Szczȩśniak, Mol. Phys. 63, 205 (1988).
54. SAPT96: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies, R. Bukowski, P. Jankowski, B. Jeziorski, M. Jeziorska, S. A. Kucharski, R. Moszynski, S. Ryhak, K. Szalewicz, H. L. Williams, and P. E. S. Wormer, University of Delaware and University of Warsaw.
55. B. Jeziorski, R. Moszyński, A. Ratkiewicz, S. Rybak, K. Szalewicz, and H. L. Williams, in Methods and Techniques in Computational Chemistry: METECC94. edited by E. Clementi (STEF, Cagliari, 1993), Vol. B, p. 79.
56. V. R. Saunders and M. F. Guest, ATMOL Program Package, SERC Daresbury Laboratory, Daresbury, Great Britain.
57. P. E. S. Wormer, F. Mulder, and A. van der Avoird, Int. J. Quantum Chem. 11, 959 (1977).
58. P. E. S. Wormer, Ph.D. Thesis, Nijmegen, 1975.
59. A. van der Avoird, P. E. S. Wormer, F. Mulder, and R. M. Berns, Top. Curr. Chem. 93, 1 (1980).
60. P. E. S. Wormer and W. Rijks, Phys. Rev. A 33, 2928 (1986).
61. P. E. S. Wormer and H. Hettema, J. Chem. Phys. 97, 5592 (1992); POLCOR package, University of Nijmegen, 1992.
62. P. E. S. Wormer and H. Hettema, J. Chem. Phys. 97, 5592 (1992); POLCOR package, University of Nijmegen, 1992.
63. ACES II programs written by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett; VMOL and VPROPS, programs written by P. R. Taylor and J. Almlöf; ABACUS, program written by T. Helgaker, H. J. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor, and a derivative package written by J. F. Stanton and D. E. Bernholdt.
64. ACES II programs written by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett; VMOL and VPROPS, programs written by P. R. Taylor and J. Almlöf; ABACUS, program written by T. Helgaker, H. J. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor, and a derivative package written by J. F. Stanton and D. E. Bernholdt.
65. ACES II programs written by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett; VMOL and VPROPS, programs written by P. R. Taylor and J. Almlöf; ABACUS, program written by T. Helgaker, H. J. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor, and a derivative package written by J. F. Stanton and D. E. Bernholdt.
66. MOLPRO, programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, and T. Thorsteinsson. See also: R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991); C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
67. MOLPRO, programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, and T. Thorsteinsson. See also: R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991); C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
68. MOLPRO, programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, and T. Thorsteinsson. See also: R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991); C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
69. W. Gordy and R. L. Cook, Microwave Molecular Spectra (Wiley, New York, 1984), Vol. 18.
70. G. Herzberg, Infrared and Raman Spectra (Van Nostrand Reinhold, New York, 1944).
71. G. Graner, C. Rossetti, and D. Bailly, Mol. Phys. 58, 627 (1986).
72. D. Bailly, R. Farrenq, G. Guelachvili, and C. Rossetti, J. Mol. Spectros. 90, 74 (1981).
73. H. L. Williams, E. M. Mas, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. 103, 7374 (1995).
74. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996).
75. H. Partridge, J. Chem. Phys. 87, 6643 (1987); 90, 1043 (1989); NASA Technical Memorandum 89449, 101044, 103918; H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
76. H. Partridge, J. Chem. Phys. 87, 6643 (1987); 90, 1043 (1989); NASA Technical Memorandum 89449, 101044, 103918; H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
77. H. Partridge, J. Chem. Phys. 87, 6643 (1987); 90, 1043 (1989); NASA Technical Memorandum 89449, 101044, 103918; H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
78. H. Partridge, J. Chem. Phys. 87, 6643 (1987); 90, 1043 (1989); NASA Technical Memorandum 89449, 101044, 103918; H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
79. V. F. Lotrich, H. L. Williams, K. Szalewicz, B. Jeziorski, R. Moszyński, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 103, 6076 (1995).
80. G. Chalasinski, D. J. Funk, J. Simons, and W. H. Breckenridge, J. Chem. Phys. 87, 3569 (1987).
81. H. L. Williams, K. Szalewicz, B. Jeziorski, R. Moszynski, and S. Rybak, J. Chem. Phys. 98, 1279 (1993).
82. E. Mas, K. Szalewicz, R. Bukowski, and B. Jeziorski, J. Chem. Phys. 107, 4207 (1997).
83. K. T. Tang and J. P. Toennies, J. Chem. Phys. 80, 3726 (1984).
84. J. K. G. Watson, in Vibrational Spectra and Structure: A Series of Advances, edited by J. R. Durig (Elsevier, New York, 1977), Vol. 6, p. 1.
85. J. M. Hutson, BOUND computer program, Version 5, distributed by Collaborative Computational Project No. 6 of the UK Science and Engineering Research Council, 1993.
86. B. R. Johnson, J. Chem. Phys. 69, 4678 (1978).
87. J. M. Hutson, Comput. Phys. Commun. 84, 1 (1994).
88. P. Jankowski and K. Szalewicz, J. Chem. Phys. 108, 3554 (1998).
89. J. M. Hutson and S. Green, MOLSCAT computer program, version 14, March 1995, distributed by Collaborative Computational Project No. 6 of the UK Science and Engineering Research Council.
90. G. Guelachvili and K. Narahari Rao, Handbook of Infrared Standards (Academic, New York, 1986); G. Guelachvili, J. Mol. Spectrosc. 79, 72 (1980).
91. G. Guelachvili and K. Narahari Rao, Handbook of Infrared Standards (Academic, New York, 1986); G. Guelachvili, J. Mol. Spectrosc. 79, 72 (1980).
92. Atomic Masses and Abundances, in CRC Handbook of Chemistry and Physics, 78th ed., edited by D. R. Lide (Chemical Rubber Company, Boca Raton, 1997).
93. M. Jeziorska, P. Jankowski, B. Jeziorski, and K. Szalewicz (to be published).
94. G. C. McBane and S. M. Cybulski, J. Chem. Phys. 110, 11734 (1999).
95. S. Antonova, A. Lin, A. P. Tsakotellis, and G. C. McBane, J. Chem. Phys. 110, 11742 (1999).
96. R. Moszynski, T. Korona, P. E. S. Wormer, and A. van der Avoird, J. Phys. Chem. A 101, 4690 (1997).