A theoretical study of the fine and hyperfine interactions in the NCO and CNO radicals

Journal of Chemical Physics

Volumn 120, Issue 21, 2004, Pages 10089-10100

  Prasad, Rajendra ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COMPLEXITY; DATA REDUCTION; ELECTRIC FIELD EFFECTS; ELECTRONIC STRUCTURE; ENERGY TRANSFER; HAMILTONIANS; HARMONIC ANALYSIS; MAGNETIC FIELD EFFECTS; OPTIMIZATION; PERTURBATION TECHNIQUES; POLARIZATION; SYNTHESIS (CHEMICAL); VECTORS;

ELECTRON AFFINITY; EXCITATION ENERGIES; RENNER-TELLER (RN) INTERACTIONS; VIBRATIONAL FREQUENCIES;

NITROGEN COMPOUNDS;

EID: 2942650977     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1711597     Document Type: Article

References (122)

1. B. S. Haynes, Combust. Flame 28, 113 (1977); J. A. Miller, M. C. Branch, W. J. McLean, D. W. Chandler, M. D. Smooke, and R. J. Kee, Symp. Int. Combust. Proc. 12, 673 (1984).
2. B. S. Haynes, Combust. Flame 28, 113 (1977); J. A. Miller, M. C. Branch, W. J. McLean, D. W. Chandler, M. D. Smooke, and R. J. Kee, Symp. Int. Combust. Proc. 12, 673 (1984).
3. K. N. Wong, W. R. Anderson, A. J. Kotlar, and J. A. Vanderhoff, J. Chem. Phys. 81, 2970 (1984); W. R. Anderson, J. A. Vanderhoff, A. J. Kotlar, M. A. Dewilde, and R. A. Beyer, ibid. 77, 1677 (1982); R. A. Copeland and D. R. Crosley, Can. J. Phys. 62, 1488 (1984).
4. K. N. Wong, W. R. Anderson, A. J. Kotlar, and J. A. Vanderhoff, J. Chem. Phys. 81, 2970 (1984); W. R. Anderson, J. A. Vanderhoff, A. J. Kotlar, M. A. Dewilde, and R. A. Beyer, ibid. 77, 1677 (1982); R. A. Copeland and D. R. Crosley, Can. J. Phys. 62, 1488 (1984).
5. K. N. Wong, W. R. Anderson, A. J. Kotlar, and J. A. Vanderhoff, J. Chem. Phys. 81, 2970 (1984); W. R. Anderson, J. A. Vanderhoff, A. J. Kotlar, M. A. Dewilde, and R. A. Beyer, ibid. 77, 1677 (1982); R. A. Copeland and D. R. Crosley, Can. J. Phys. 62, 1488 (1984).
6. K. Schmatjko and J. Wolfram, Ber. Bunsenges. Phys. Chem. 82, 419 (1978).
7. S. S. Prasad and W. T. Huntress, Jr., Mon. Not. R. Astron. Soc. 185, 741 (1978).
8. W. D. Watson, Rev. Mod. Phys. 48, 513 (1976).
9. E. Iglesias, Astrophys. J. 218, 697 (1977).
10. R. N. Dixon, Can. J. Phys. 38, 10 (1960); Philos. Trans. R. Soc. London, Ser. A 252, 165 (1960).
11. R. N. Dixon, Can. J. Phys. 38, 10 (1960); Philos. Trans. R. Soc. London, Ser. A 252, 165 (1960).
12. R. N. Dixon, M. J. Trenouth, and C. M. Western, Mol. Phys. 60, 779 (1987).
13. D. R. Cyr, R. E. Continetti, R. B. Metz, D. L. Osborn, and D. M. Neumark, J. Chem. Phys. 97, 4937 (1992).
14. S. A. Wright and P. J. Dagdigian, J. Chem. Phys. 104, 8279 (1996).
15. J. Yao, J. A. Fernandez, and E. R. Bernstein, J. Chem. Phys. 107, 8813 (1997).
16. J. A. Fernandez, P. Puyuelo, D. Husain, N. Maria, S. Rayo, and F. Castano, J. Chem. Phys. 106, 7090 (1997).
17. M. Zyrianov, Th. Droz-Georget, and H. Reisler, J. Chem. Phys. 106, 7454 (1997).
18. S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 107, 8985 (1997).
19. A. P. Baronavski, J. C. Owrutsky, and L. Pasternack, Chem. Phys. Lett. 272, 239 (1997).
20. R. A. Brownword and G. Hancock, J. Chem. Soc., Faraday Trans. 93, 1279 (1997).
21. S. S. Brown, H. L. Berghout, and F. F. Crim, J. Phys. Chem. 100, 7948 (1996).
22. D. E. Milligan and M. E. Jacox, J. Chem. Phys. 47, 5157 (1967).
23. R. N. Dixon, Philos. Trans. R. Soc. London, Ser. A 252, 165 (1960).
24. D. Patel-Misra, D. G. Sauder, and P. J. Dagdigian, J. Chem. Phys. 93, 5448 (1990).
25. M. Wu, F. J. Northrup, and T. J. Sears, J. Chem. Phys. 97, 4583 (1992).
26. B. Hemmerling and M. Vervloet, Mol. Phys. 78, 1423 (1993).
27. V. E. Bondybey and J. H. English, J. Chem. Phys. 67, 2868 (1977).
28. K. N. Wong, W. R. Anderson, A. J. Kotlar, and J. A. Vanderhoff, J. Chem. Phys. 81, 2970 (1984).
29. R. A. Copeland and D. R. Crosley, Can. J. Phys. 62, 1488 (1984).
30. J. Werner, W. Seebass, M. Koch, R. F. Curl, W. Urban, and J. M. Brown, Mol. Phys. 56, 453 (1985).
31. D. R. Woodward, D. A. Fletcher, and J. M. Brown, Mol. Phys. 62, 517 (1987).
32. M. Wu and T. J. Sears, Mol. Phys. 82, 503 (1994).
33. P. S. H. Bolman, J. M. Brown, A. Carrington, I. Kopp, and D. A. Ramsay, Proc. R. Soc. London, Ser. A 343, 17 (1975).
34. C. E. Barnes, J. M. Brown, A. D. Fackerell, and T. J. Sears, J. Mol. Spectrosc. 92, 485 (1982).
35. R. Bruggemann, M. Petri, H. Fischer, D. Mauer, D. Reinert, and W. Urban, Appl. Phys. B: Photophys. Laser Chem. 48, 105 (1989).
36. F. J. Northrup, M. Wu, and T. J. Sears, J. Chem. Phys. 96, 7218 (1992).
37. A. Carrington, A. R. Fabris, and N. J. D. Lucas, J. Chem. Phys. 49, 5545 (1968).
38. A. Carrington, A. R. Fabris, and N. J. D. Lucas, Mol. Phys. 16, 195 (1969).
39. S. Saito and T. Amano, J. Mol. Spectrosc. 34, 383 (1970).
40. T. Amano and E. Hirota, J. Chem. Phys. 57, 5608 (1972).
41. H. Reisler, M. Mangir, and C. Wittig, Chem. Phys. 47, 49 (1980).
42. G. Hancock and G. W. Ketley, J. Chem. Soc., Faraday Trans. 1 78, 1283 (1982).
43. T. R. Charlton, T. Okamura, and B. A. Thrush, Chem. Phys. Lett. 89, 98 (1982).
44. B. J. Sullivan, G. P. Smith, and D. R. Crosley, Chem. Phys. Lett. 96, 307 (1983).
45. K. Kawaguchi, S. Saito, and E. Hirota, Mol. Phys. 55, 341 (1985).
46. P. Misra, C. W. Mathews, and D. A. Ramsay, J. Mol. Spectrosc. 130, 419 (1988).
47. P. B. Daveis and I. H. Davis, Mol. Phys. 69, 175 (1990).
48. L. F. Phillips, I. W. M. Smith, R. P. Tuckett, and C. J. Whitham, Chem. Phys. Lett. 183, 254 (1991).
49. L. H. Lai, Y H. Chiu, and K. P. Liu, J. Chem. Phys. 103, 8492 (1995).
50. R. G. MacDonald and K. P. Liu, J. Chem. Phys. 98, 3716 (1993); 97, 978 (1992); J. Phys. Chem. 95, 9630 (1991).
51. R. G. MacDonald and K. P. Liu, J. Chem. Phys. 98, 3716 (1993); 97, 978 (1992); J. Phys. Chem. 95, 9630 (1991).
52. R. G. MacDonald and K. P. Liu, J. Chem. Phys. 98, 3716 (1993); 97, 978 (1992); J. Phys. Chem. 95, 9630 (1991).
53. D. G. Sauder, D. Patel-Misra, and P. J. Dagdigian, J. Chem. Phys. 95, 1696 (1991).
54. D. Patel-Misra, D. G. Sauder, P. J. Dagdigian, and D. R. Crosley, J. Chem. Phys. 95, 2222 (1991).
55. X. Liu and R. D. Coombe, J. Chem. Phys. 91, 7543 (1989).
56. V. E. Bondybey, J. H. English, C. W. Mathews, and R. J. Contolini, Chem. Phys. Lett. 82, 208 (1981).
57. D. A. Ramsay and M. Winnewisser, Chem. Phys. Lett. 96, 502 (1983).
58. P. Halvick, J. C. Rayez, and E. M. Evleth, J. Chem. Phys. 81, 728 (1984).
59. H. F. Krause, Chem. Phys. Lett. 78, 78 (1981).
60. H. Sekiya, M. Tsuji, and Y. Nishimura, J. Chem. Phys. 84, 3739 (1986).
61. Y. Li, S. Carter, G. Hirsch, and R. J. Buenker, Mol. Phys. 80, 145 (1993).
62. P. G. Szalay, J. Gauss, and J. F. Stanton, Theor. Chem. Ace. 100, 5 (1998).
63. P. G. Szalay, J. Mol. Struct. 410, 305 (1997).
64. P. G. Szalay and J. P. Blaudeau, J. Chem. Phys. 106, 436 (1997).
65. M. Perić, B. A. Hess, and R. J. Buenker, Mol. Phys. 58, 1001 (1986).
66. C. Marian, B. A. Hess, S. Schöttke, and R. J. Buenker, J. Mol. Spectrosc. 124, 190 (1987).
67. P. Pyykkö, Mol. Phys. 99, 1617 (2001).
68. B. Engels, Chem. Phys. Lett. 179, 398 (1991); B. Engels, J. Chem. Phys. 100, 1380 (1994); H. U. Suter, M.-B. Huang, and B. Engels, ibid. 101, 7686 (1994).
69. B. Engels, Chem. Phys. Lett. 179, 398 (1991); B. Engels, J. Chem. Phys. 100, 1380 (1994); H. U. Suter, M.-B. Huang, and B. Engels, ibid. 101, 7686 (1994).
70. B. Engels, Chem. Phys. Lett. 179, 398 (1991); B. Engels, J. Chem. Phys. 100, 1380 (1994); H. U. Suter, M.-B. Huang, and B. Engels, ibid. 101, 7686 (1994).
71. Z. Gershgorn and I. Shavitt, Int. J. Quantum Chem. 2, 751 (1968).
72. Gaussian basis sets for molecular calculations, in Physics and Science Data, edited by S. Huzinaga (Elsevier, Amsterdam, 1984), Vol. 16, p. 23.
73. TURBOMOLE-1.16 basis set library, H. Horn, C. M. Koelmel, M. Baer, M. Haeser, and R. Ahlrichs.
74. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
75. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980); B. O. Roos, in Advances in Chemical Physics: Ab initio Method in Quantum Chemistry, edited by K. P. Lawley (Wiley, Chichester, England, 1987), Vol. II, Chap. 69, p. 399.
76. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980); B. O. Roos, in Advances in Chemical Physics: Ab initio Method in Quantum Chemistry, edited by K. P. Lawley (Wiley, Chichester, England, 1987), Vol. II, Chap. 69, p. 399.
77. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990); K. Andersson, P.-A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
78. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990); K. Andersson, P.-A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
79. MOLCAS, K. Andersson, M. R. A. Blomberg, M. P. Fülscher et al., Lund University, Sweden, 1997.
80. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, Int. J. Quantum Chem. 29, 435 (1986); R. J. Buenker, in Workshop on Quantum Chemistry and Molecular Physics, Wollongong, 1.5.3 (1980), edited by P. Burton (University Press, Wollongong, Australia, 1980); R. J. Buenker, in Current Aspects of Quantum Chemistry, edited by R. Carbo (Elsevier, Amsterdam, 1981), Vol. 21.
81. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, Int. J. Quantum Chem. 29, 435 (1986); R. J. Buenker, in Workshop on Quantum Chemistry and Molecular Physics, Wollongong, 1.5.3 (1980), edited by P. Burton (University Press, Wollongong, Australia, 1980); R. J. Buenker, in Current Aspects of Quantum Chemistry, edited by R. Carbo (Elsevier, Amsterdam, 1981), Vol. 21.
82. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, Int. J. Quantum Chem. 29, 435 (1986); R. J. Buenker, in Workshop on Quantum Chemistry and Molecular Physics, Wollongong, 1.5.3 (1980), edited by P. Burton (University Press, Wollongong, Australia, 1980); R. J. Buenker, in Current Aspects of Quantum Chemistry, edited by R. Carbo (Elsevier, Amsterdam, 1981), Vol. 21.
83. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, Int. J. Quantum Chem. 29, 435 (1986); R. J. Buenker, in Workshop on Quantum Chemistry and Molecular Physics, Wollongong, 1.5.3 (1980), edited by P. Burton (University Press, Wollongong, Australia, 1980); R. J. Buenker, in Current Aspects of Quantum Chemistry, edited by R. Carbo (Elsevier, Amsterdam, 1981), Vol. 21.
84. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, Int. J. Quantum Chem. 29, 435 (1986); R. J. Buenker, in Workshop on Quantum Chemistry and Molecular Physics, Wollongong, 1.5.3 (1980), edited by P. Burton (University Press, Wollongong, Australia, 1980); R. J. Buenker, in Current Aspects of Quantum Chemistry, edited by R. Carbo (Elsevier, Amsterdam, 1981), Vol. 21.
85. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, Int. J. Quantum Chem. 29, 435 (1986); R. J. Buenker, in Workshop on Quantum Chemistry and Molecular Physics, Wollongong, 1.5.3 (1980), edited by P. Burton (University Press, Wollongong, Australia, 1980); R. J. Buenker, in Current Aspects of Quantum Chemistry, edited by R. Carbo (Elsevier, Amsterdam, 1981), Vol. 21.
86. R. Prasad, Ph.D. thesis, Banaras Hindu University, 2000.
87. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 64 (1974); E. R. Davidson, in The World of Quantum Chemistry, edited by R. Daudel and B. Pullman (Reidel, Dordrecht, 1974).
88. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 64 (1974); E. R. Davidson, in The World of Quantum Chemistry, edited by R. Daudel and B. Pullman (Reidel, Dordrecht, 1974).
89. C. F. Bender and E. R. Davidson, J. Chem. Phys. 47, 4972 (1967); H. F. Schaefer III, ibid. 54, 2207 (1971); K. H. Thunmann, S. Roemelt, S. D. Peyerimhoff, and R. J. Buenker, Int. J. Quantum Chem. 11, 743 (1977); C. F. Bender and E. R. Davidson, Phys. Rev. 183, 23 (1969); J. Phys. Chem. 70, 2675 (1966).
90. C. F. Bender and E. R. Davidson, J. Chem. Phys. 47, 4972 (1967); H. F. Schaefer III, ibid. 54, 2207 (1971); K. H. Thunmann, S. Roemelt, S. D. Peyerimhoff, and R. J. Buenker, Int. J. Quantum Chem. 11, 743 (1977); C. F. Bender and E. R. Davidson, Phys. Rev. 183, 23 (1969); J. Phys. Chem. 70, 2675 (1966).
91. C. F. Bender and E. R. Davidson, J. Chem. Phys. 47, 4972 (1967); H. F. Schaefer III, ibid. 54, 2207 (1971); K. H. Thunmann, S. Roemelt, S. D. Peyerimhoff, and R. J. Buenker, Int. J. Quantum Chem. 11, 743 (1977); C. F. Bender and E. R. Davidson, Phys. Rev. 183, 23 (1969); J. Phys. Chem. 70, 2675 (1966).
92. C. F. Bender and E. R. Davidson, J. Chem. Phys. 47, 4972 (1967); H. F. Schaefer III, ibid. 54, 2207 (1971); K. H. Thunmann, S. Roemelt, S. D. Peyerimhoff, and R. J. Buenker, Int. J. Quantum Chem. 11, 743 (1977); C. F. Bender and E. R. Davidson, Phys. Rev. 183, 23 (1969); J. Phys. Chem. 70, 2675 (1966).
93. C. F. Bender and E. R. Davidson, J. Chem. Phys. 47, 4972 (1967); H. F. Schaefer III, ibid. 54, 2207 (1971); K. H. Thunmann, S. Roemelt, S. D. Peyerimhoff, and R. J. Buenker, Int. J. Quantum Chem. 11, 743 (1977); C. F. Bender and E. R. Davidson, Phys. Rev. 183, 23 (1969); J. Phys. Chem. 70, 2675 (1966).
94. R. Prasad and P. Chandra, Indian J. Chem. A 39, 148 (2000).
95. R. Pd. and P. Chandra, J. Chem. Phys. 114, 1589 (2001).
96. R. Pd. and P. Chandra, J. Chem. Phys. 114, 7450 (2001).
97. R. Prasad, J. Chem. Phys. 119, 9549 (2003).
98. J. M. Dyke, N. Jonathan, A. E. Lewis, and J. D. Mills, Mol. Phys. 50, 77 (1983).
99. S. E. Bradforth, E. H. Kim, D. W. Arnold, and D. M. Neumark, J. Chem. Phys. 98, 800 (1993).
100. M. Gruebele, M. Polak, and R. J. Saykally, J. Chem. Phys. 86, 6631 (1987).
101. W. C. Price, W. F. Sherman, and G. R. Wilkinson, Proc. R. Soc. London, Ser. A 255, 5 (1960); V. Schettino and I. C. Hisatsune, J. Chem. Phys. 52, 9 (1970); D. F. Smith, J. Overend, J. C. Decius, and D. J. Gordon, ibid. 58, 1636 (1973).
102. W. C. Price, W. F. Sherman, and G. R. Wilkinson, Proc. R. Soc. London, Ser. A 255, 5 (1960); V. Schettino and I. C. Hisatsune, J. Chem. Phys. 52, 9 (1970); D. F. Smith, J. Overend, J. C. Decius, and D. J. Gordon, ibid. 58, 1636 (1973).
103. W. C. Price, W. F. Sherman, and G. R. Wilkinson, Proc. R. Soc. London, Ser. A 255, 5 (1960); V. Schettino and I. C. Hisatsune, J. Chem. Phys. 52, 9 (1970); D. F. Smith, J. Overend, J. C. Decius, and D. J. Gordon, ibid. 58, 1636 (1973).
104. S. Tsuda, A. Yokohata, and M. Kawai, Bull. Chem. Soc. Jpn. 42, 1515 (1969); A. DiDomenico and J. L. Franklin, Int. J. Mass Spectrom. Ion Phys. 9, 171 (1972).
105. S. Tsuda, A. Yokohata, and M. Kawai, Bull. Chem. Soc. Jpn. 42, 1515 (1969); A. DiDomenico and J. L. Franklin, Int. J. Mass Spectrom. Ion Phys. 9, 171 (1972).
106. J. C. J. Thynne, Dyn. Mass Spectrom. 3, 67 (1972).
107. T. Oster and E. Illenberger, Int. J. Mass Spectrom. Ion Processes 85, 125 (1988).
108. C. A. Wigth and J. L. Beauchamp, J. Phys. Chem. 84, 2503 (1980).
109. B. Ruscic and J. Berkowitz, J. Chem. Phys. 100, 4498 (1994).
110. B. A. Heß, C. M. Mariam, U. Wahlgren, and O. Groppen, Chem. Phys. Lett. 251, 365 (1996).
111. R. McWeeny, J. Chem. Phys. 42, 1717 (1965).
112. H. U. Suter, M.-B. Huang, and B. Engels, J. Chem. Phys. 101, 7686 (1994); C. W. Bauschlicher, S. R. Langhoff, H. Partridge, and D. P. Chong, ibid. 89, 2985 (1989); D. P. Chong, S. R. Langhoff, and C. W. Bauschlicher, ibid. 94, 3700 (1991); B. Engels, S. D. Peyerimhoff, and E. R. Davidson, Mol. Phys. 62, 109 (1987); D. M. Chipman, Theor. Chim. Acta 76, 73 (1989).
113. H. U. Suter, M.-B. Huang, and B. Engels, J. Chem. Phys. 101, 7686 (1994); C. W. Bauschlicher, S. R. Langhoff, H. Partridge, and D. P. Chong, ibid. 89, 2985 (1989); D. P. Chong, S. R. Langhoff, and C. W. Bauschlicher, ibid. 94, 3700 (1991); B. Engels, S. D. Peyerimhoff, and E. R. Davidson, Mol. Phys. 62, 109 (1987); D. M. Chipman, Theor. Chim. Acta 76, 73 (1989).
114. H. U. Suter, M.-B. Huang, and B. Engels, J. Chem. Phys. 101, 7686 (1994); C. W. Bauschlicher, S. R. Langhoff, H. Partridge, and D. P. Chong, ibid. 89, 2985 (1989); D. P. Chong, S. R. Langhoff, and C. W. Bauschlicher, ibid. 94, 3700 (1991); B. Engels, S. D. Peyerimhoff, and E. R. Davidson, Mol. Phys. 62, 109 (1987); D. M. Chipman, Theor. Chim. Acta 76, 73 (1989).
115. H. U. Suter, M.-B. Huang, and B. Engels, J. Chem. Phys. 101, 7686 (1994); C. W. Bauschlicher, S. R. Langhoff, H. Partridge, and D. P. Chong, ibid. 89, 2985 (1989); D. P. Chong, S. R. Langhoff, and C. W. Bauschlicher, ibid. 94, 3700 (1991); B. Engels, S. D. Peyerimhoff, and E. R. Davidson, Mol. Phys. 62, 109 (1987); D. M. Chipman, Theor. Chim. Acta 76, 73 (1989).
116. H. U. Suter, M.-B. Huang, and B. Engels, J. Chem. Phys. 101, 7686 (1994); C. W. Bauschlicher, S. R. Langhoff, H. Partridge, and D. P. Chong, ibid. 89, 2985 (1989); D. P. Chong, S. R. Langhoff, and C. W. Bauschlicher, ibid. 94, 3700 (1991); B. Engels, S. D. Peyerimhoff, and E. R. Davidson, Mol. Phys. 62, 109 (1987); D. M. Chipman, Theor. Chim. Acta 76, 73 (1989).
117. I. Carmichael, J. Chem. Phys. 93, 863 (1990); J. Phys. Chem. 95, 108 (1991).
118. I. Carmichael, J. Chem. Phys. 93, 863 (1990); J. Phys. Chem. 95, 108 (1991).
119. J. A. Pople, M. Head-Gordon, and K. Raghvachari, J. Chem. Phys. 87, 5968 (1987).
120. MELD is a set of electronic structure programs written by L. E. McMurchie, S. T. Elbert, S. R. Langhoff, and E. R. Davidson, with extensive modifications by D. Feller and D. C. Rawlings. Available from http://php.indiana.edu/~davidson/
121. R. Prasad (unpublished).
122. K. R. Leopold, K. M. Evenson, E. R. Comben, and J. M. Brown, J. Mol. Spectrosc. 122, 440 (1987).