Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

Journal of Chemical Physics

Volumn 117, Issue 12, 2002, Pages 5576-5593

  Nakamura, Hisao ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ELECTRON ENERGY LEVELS; ELECTRONIC DENSITY OF STATES; MOLECULAR ORIENTATION; NUMERICAL ANALYSIS; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY;

DIABATIC MOLECULAR ORBITAL; DIRECT DIABITIZATION;

QUANTUM THEORY;

EID: 0037159101     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1500734     Document Type: Article

References (197)

1. (a) E. E. Nikitin. Theory of Elementary Atomic and Molecular Processes in Gases (Oxford University Press, Oxford, 1974). Chap. 3
2. (b) J. T. Yardley, Introduction to Molecular Energy Transfer (Academic, New York, 1980), Chap. 8
3. (c) J. Simons. Energetic Principles of Chemical Reactions (Jones and Bartlett, Boston, 1983). Chaps. 5-7
4. (d) J. Michl and V. Bonacic-Koutecky, Electronic Aspects of Organic Photochemistry (Wiley, New York, 1990)
5. (e) D. R. Yarkony, J. Phys. Chem. 100, 18612 (1996)
6. (a) H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)
7. (b) J. C. Tully, ibid. 93, 1061 (1990)
8. (c) O. V. Prezhdo and P. J. Rossky, ibid. 107, 5863 (1997)
9. (d) O. V. Prezhdo, ibid. 111, 8366 (1999)
10. (e) U. Muller and G. J. Stock, ibid. 107, 6230 (1997)
11. (f) A. Donoso and C. C. Martens, ibid. 112, 3980 (2000)
12. (g) D. A. Micha and C. D. Stodden, J. Phys. Chem. A 105, 2890 (2001)
13. (h) M. D. Hack, A. W. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, ibid. 104, 217 (2000)
14. (i) M. D. Hack and D. G. Truhlar, J. Chem. Phys. 114, 2894 (2001)
15. (j) 114, 9305 (2001)
16. (k) G. Granucci, M. Persico, and A. Toniolo, ibid. 114, 10608 (2001)
17. (l) M. D. Hack, A. M. Wensmann, D. G. Tuhlar, M. Ben-Nun and T. J. Martinez, ibid. 115, 1172 (2001)
18. (m) C. Zhu, K. Nobusada, and H. Nakamura, ibid. 115, 3031 (2001)
19. (n) T. Takayanagi and A. Wada, ibid. 115, 6385 (2001)
20. (o) E. A. Coronado, J. Xing, and W. H. Miller, Chem. Phys. Lett. 349, 521 (2001)
21. (a) H.-J. Werner, B. Follmeg, M. H. Alexander, and D. Lemoine, J. Chem. Phys. 91, 5425 (1989)
22. (b) A. Benning and H.-J. Werner, ibid. 100, 1953 (1994)
23. (c) M. H. Alexander, H.-J. Werner, and D. E. Manolopoulos, ibid. 109 5710 (1998)
24. (d) D. Simah, B. Hartke, and H.-J. Werner, ibid. 111, 4523 (1999)
25. M. Braunstein and R. T. Pack, J. Chem. Phys. 96, 6378 (1992)
26. (a) D. W. Schwenke, S. L. Mielke, G. J. Tawa, R. S. Friedman, P. Halvick, and D. G. Truhlar, Chem. Phys. Lett. 203, 565 (1993)
27. (b) S. L. Mielke, G. J. Tawa, D. G. Truhlar, and D. W. Schwenke, J. Am. Chem. Soc. 115, 6436 (1993)
28. (c) Int. J. Quantum Chem., Quantum Chem. Symp. 27, 621 (1993)
29. (d) G. J. Tawa, S. L. Mielke, and D. G. Truhlar, J. Chem. Phys. 100, 5751 (1994)
30. (e) S. L. Mielke, G. J. Tawa, D. G. Truhlar, and D. W. Schwenke, Chem. Phys. Lett. 234, 57 (1995)
31. (a) A. D. Hammerich, U. Manthe, R. Kosloff, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 101, 5623 (1994)
32. (b) C. Cattarius, G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, ibid. 115, 2088 (2001)
33. M. Gilbert and M. Baer, J. Phys. Chem. 98, 12822 (1994)
34. (a) G. C. Schatz, J. Phys. Chem. 99, 7522 (1995)
35. (b) G.-J. Kroes, M. C. van Hemert, G. D. Billing, and D. Neuhauser, J. Chem. Phys. 107, 5757 (1997)
36. (c) C. S. Maierle, G. C. Schatz, M. S. Gordon, P. McCabe, and J. N. L. Connor, J. Chem. Soc., Faraday Trans. 93, 709 (1997)
37. (d) G. C. Schatz, P. McCabe, and J. N. L. Connor, Faraday Discuss. 110, 139 (1998)
38. (e) K. Drukker and G. C. Schatz, J. Chem. Phys. 111, 2451 (1999)
39. (f) A. J. Dobbyn, J. N. L. Connor, N. A. Besley, P. J. Knowles, and G. C. Schatz, Phys. Chem. Chem. Phys. 1, 957 (1999)
40. (g) S. K. Gray, C Petrongolo, K. Drukker, and G. C. Schatz, J. Phys. Chem. 103, 9448 (1999)
41. (h) T. W. Whiteley, A. D. Dobbyn, J. N. L. Connor, and G. C. Schatz, Phys. Chem. Chem. Phys. 2, 549 (2000)
42. (i) C. Petrongolo and G. C. Schatz, J. Chem. Phys. 112, 5672 (2000)
43. (j) S. K. Gray, G. G. Balint-Kurti, G. C. Schatz, J. J. Lin, X. H. Liu, S. Harich, and X. M. Yang, ibid. 113, 7330 (2000)
44. (k) R. van Harrevelt, M. C. van Hemert, and G. C. Schatz, J. Phys. Chem. A 105, 11480 (2001)
45. (a) S. L. Mielke, D. G. Truhlar, and D. W. Schwenke, J. Phys. Chem. 99, 16210 (1995)
46. (b) Y. L. Volobuev, M. D. Hack, and D. G. Truhlar, J. Phys. Chem. A 103, 6225 (1999)
47. (a) M. S. Topaler, M. D. Hack, T. C. Allison, Y.-P. Liu, S. L. Mielke, D. W. Schwenke, and D. G. Truhlar, J. Chem. Phys. 106, 8699 (1997)
48. (b) M. D. Hack, A. W. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. A 103, 6309 (1999)
49. (c) Y. L. Volobuev, M. D. Hack, M. S. Topaler, and D. G. Truhlar, J. Chem. Phys. 112, 9716 (2000)
50. (d) A. W. Jasper, M. D. Hack, and D. G. Truhlar, ibid. 115, 1804 (2001)
51. (a) H. Flöthmann, C. Beck, R. Schinke, C. Woywood, and W. Domcke, J. Chem. Phys. 107, 7296 (1997)
52. (b) H. Flöthmann, R. Schinke, C. Woywood, and W. Domcke, ibid. 109, 2680 (1998)
53. (a) H. Nakamura and S. Kato, J. Chem. Phys. 110, 9937 (1999)
54. (b) H. Nakamura and S. Kato, J. Chem. Phys. 112, 1785 (2000)
55. (a) T. Takayanagi and Y. Kurosaki, J. Chem. Phys. 113, 7158 (2000)
56. (b) V. G. Ushakov, K. Nobusada, and V. I. Osherov, Phys. Chem. Chem. Phys. 3, 63 (2001)
57. (a) P. Saxe, B. H. Lengsfield III, and D. R. Yarkony, Chem. Phys. Lett. 113, 4549 (1985)
58. (b) B. H. Lengsfield III and D. R. Yarkony, J. Chem. Phys. 84, 348 (1986)
59. (c) K. L. Bak, P. Jørgensen, H. J. A. Jensen, J. Olsen, and T. Helgaker, ibid. 97, 7573 (1992)
60. (d) T. Neuheuser, N. Sukumar, and S. D. Peyerimhoff, Chem. Phys. 194, 45 (1995)
61. (e) D. R. Yarkony, in Encyclopedia of Computational Chemistry, edited by P. V. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, and H. F. Schaefer III (Wiley, Chichester, 1998), p. 1894
62. (f) M. H. Alexander, D. E. Manolopoulos, and H.-J. Werner, J. Chem. Phys. 113, 11084 (2000)
63. (g) R. Abrol, A. Shaw, A. Kuppermann, and D. R. Yarkony, ibid. 115, 4640 (2001)
64. (a) B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Chem. Phys. 277, 41 (2002)
65. (b) A. W. Jasper, B. K. Kendrick, C. A. Mead, and D. G. Truhlar, in Modern Trends in Chemical Reaction Dynamics, edited by X. Yang and K. Liu (World Scientific, Singapore) (in press)
66. (a) C. A. Mead, J. Chem. Phys. 78, 807 (1983)
67. (b) T. C. Thompson, D. G. Truhlar, and C. A. Mead, ibid. 82, 2392 (1985)
68. (a) J. B. Delos and W. R. Thorson, J. Chem. Phys. 70, 1774 (1979)
69. (b) B. C. Garrett and D. G. Truhlar, in Theoretical Chemistry, Theory of Scattering: Papers in Honor of Henry Eyring, Part A, edited by D. Henderson (Academic, New York, 1981), p. 216
70. (c) J. B. Delos, Rev. Mod. Phys. 53, 287 (1981)
71. (d) B. C. Garrett, D. G. Truhlar, and C. F. Melius, in Energy Storage and Redistribution in Molecules, edited by J. Hinze (Plenum, New York, 1983), p. 375
72. (e) K. A. Belyaev, A. Dalgarno, and R. McCarroll, J. Chem. Phys. 116, 5395 (2002)
73. (a) G. Herzberg and H. C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963)
74. (b) C. A. Mead and D. G. Truhlar J. Chem. Phys. 70, 2284 (1979)
75. W. Lichten, Phys. Rev. 131, 229 (1963)
76. (a) H. Hellman and J. K. Syrkin, Acta Phys. Chem. USSR 2, 433 (1935)
77. (b) R. S. Mulliken, J. Am. Chem. Soc. 64, 811 (1952)
78. (c) N. S. Hush, Prog. Inorg. Chem. 8, 391 (1967)
79. (a) F. T. Smith, Phys. Rev. 179, 111 (1969)
80. (b) B. Andersen and S. E. Nielsen, Mol. Phys. 21, 523 (1971)
81. (c) H. Gabriel and K. Tauljberg, Phys. Rev. A 10, 741 (1974)
82. (d) M. Baer, Chem. Phys. Lett. 35, 112 (1975)
83. (e) M. Baer, Chem. Phys. 15, 49 (1976)
84. (f) M. Baer, in Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC Press, Boca Raton, 1985), Vol. 2, p. 219
85. (g) C. A. Mead, Rev. Mod. Phys. 64, 51 (1992)
86. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 77, 6090 (1982)
87. P. Halvick and D. G. Truhlar, J. Chem. Phys. 96, 2895 (1992)
88. P. Halvick, and D. G. Truhlar, J. Chem. Phys. 100, 4718(E) (1994)
89. (a) R. D. Levine, B. R. Johnson, and R. B. Bernstein, J. Chem. Phys. 50, 1694 (1969)
90. (b) T. F. O'Malley, Adv. At. Mol. Phys. 7, 223 (1971)
91. (c) M. Aubert and C. Le Sech, Phys. Rev. A 13, 632 (1976)
92. R. W. Numrich and D. G. Truhlar, J. Phys. Chem. 79, 2745 (1975)
93. A. Macias and A. Riera, J. Phys. B 11, 2489 (1978)
94. (a) H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5802 (1981)
95. (b) J. Hendekovic, Chem. Phys. Lett. 90, 193 (1982)
96. (c) C. Pentrongolo, R. J. Buenker, and S. D. Peyerimhoff, J. Chem. Phys. 78, 7284 (1983)
97. (d) M. Peric, S. D. Peyerimhoff, and R. R. Buenker, Mol. Phys. 49, 379 (1983)
98. (e) J. Hendekovic, Croat. Chem. Acta 56, 375 (1983)
99. F. Spiegelmann and J. P. Malrieu, J. Phys. B 17, 1259 (1984)
100. (a) M. Persico, in Proceedings of the Seventh International Conference on Spectral Line Shapes, edited by F. Rostas (de Gruyter, Berlin, 1985), p. 587
101. (b) J. P. Malrieu and F. Spiegelmann, in Photophysics and Photochemistry above 6 eV, edited by P.Lahmani (Elsevier, Amsterdam, 1985), p. 305
102. R. Cimiraglia, J. P. Malrieu, M. Persico, and F. Spiegelmann, J. Phys. B 18, 3073 (1985)
103. G. J. Atchity and K. Ruedenberg, J. Chem. Phys. 99, 3790, (1993)
104. K. Ruedenberg and G. J. Atchity, J. Chem. Phys. 99, 3799 (1993)
105. G. J. Atchity and K. Ruedenberg, Theor. Chem. Acc. 97, 47 (1997)
106. P. Cattaneo and M. Persico, Chem. Phys. 214, 49 (1997)
107. (a) T. C. Thompson and C. A. Mead, J. Chem. Phys. 82, 2408 (1985)
108. (b) C. A. Mead and D. G. Truhlar, ibid. 84, 1055 (1986)
109. (c) J. Kucar, M. Pavlovic, and J. Hendekovic, Int. J. Quantum Chem. 32, 699 (1987)
110. (d) H.-J. Werner, B. Follmeg, and M. H. Alexander, J. Chem. Phys. 89, 3139 (188)
111. (a) T. Pacher, L. S. Cederbaum, and H. Köppel, J. Chem. Phys. 89, 7367 (1988)
112. (b) L. S. Cederbaum, J. Schirmer, and H. D. Meyer, J. Phys. A 22, 2427 (1989)
113. (c) F. X. Gadéa and M. Pélissier, J. Chem. Phys. 93, 545 (1990)
114. (d) T. Pacher, L. S. Cederbaum and H. Köppel, Adv. Chem. Phys. 84, 293 (1993)
115. (e) G. Theodorakopolous, I. D. Petsalakis, and C. A. Nicolaides, Chem. Phys. Lett. 207, 321 (1993)
116. (f) T. Pacher, H. Köppel, and L. S. Cederbaum, J. Chem. Phys. 95, 6668 (1991)
117. (g) W. Domcke and C. Woywood, Chem. Phys. Lett. 216, 362 (1993)
118. (h) W. Domcke, C. Woywood, and M. Stengle, ibid. 226, 257 (1994)
119. (i) R. Thürwachter and P. Halvick, Chem. Phys. 221, 33 (1997)
120. (a) G. Hirsch, R. J. Buenker, and C. Petrongolo, Mol. Phys. 70, 825 (1990)
121. (b) G. Hirsch, R. J. Buenker, and C. Petrongolo, ibid. 70, 835 (1990)
122. (c) M. Peric, R. J. Buenker, and S. D. Peyerimhoff, ibid. 71, 673 (1990)
123. (d) A. Sevin, C. Giessner-Prettre, P. C. Hiberty, and E. Noizet, J. Am. Chem. Soc. 95, 8580 (1991)
124. (a) R. Cimiraglia, in Time-Dependent Quantum Molecular Dynamics, edited by J. Broeckhoeve and L. Lathouwers (Plenum, New York, 1992), p. 11
125. (b) E. S. Kryachenko and D. R. Yarkony, Int. J. Quantum Chem. 76, 235 (2000)
126. (a) V. Sidis, Adv. Chem. Phys. 82, 73 (1992)
127. (b) M. Baer, ibid. 82, 187 (1992)
128. (c) M. H. Alexander, J. Chem. Phys. 99, 6014 (1993)
129. (d) Y. Band and I. Tuvi, ibid. 99, 9704 (1993)
130. (e) B. Heumann and R. Schinke, ibid. 101, 7488 (1994)
131. (f) A. J. Dobbyn and P. J. Knowles, Mol. Phys. 91, 1107 (1997)
132. (g) M. Yang and M. H. Alexander, J. Chem. Phys. 107, 7148 (1997)
133. (h) V. M. García, M. Reguero, R. Caballol, and J. P. Malrieu, Chem. Phys. Lett. 281, 161 (1997)
134. (i) M. S. Topaler, D. G. Truhlar, X. Y. Chang, P. Piecuch, and J. C. Polanyi, J. Chem. Phys. 108, 5349 (1998)
135. (a) A. J. C. Varandas, F. B. Brown, C. A. Mead, D. G. Truhlar, and N. C. Blais, J. Chem. Phys. 86, 6258 (1987)
136. (b) R. G. Sadygov and D. R. Yarkony, ibid. 109 20 (1998)
137. (c) D. R. Yarkony, ibid. 112, 2111 (2000)
138. (d) A. Thiel and H. Köppel, ibid. 110, 9371 (1999)
139. (e) H. Köppel, J. Gronki, and S. Mahapatra, ibid. 115, 2377 (2001)
140. (a) D. R. Yarkony, J. Phys. Chem. A 102, 8703 (1998)
141. (b) E. S. Kryachenko and D. R. Yarkony, Theor. Chem. Acc. 100, 154 (1998)
142. (c) D. R. Yarkony, J. Chem. Phys. 110, 701 (1999)
143. (d) M. D. Hack and D. G. Truhlar, ibid. 110, 4315 (1999)
144. (e) P. Cattaneo and M. Persico, Theor. Chem. Acc. 103, 390 (2000)
145. (f) F. Santoro, C. Petrongolo, G. Granucci, and M. Persico, Chem. Phys. 259, 193 (2000)
146. (g) F. Aguillon, A. K. Belyaev, V. Sidis, and M. Sizun, Phys. Chem. Chem. Phys. 2, 3577 (2000)
147. (h) S. Mahapatra, H. Köppel, L. S. Cederbaum, P. Stampfuss, and W. Wenzel, Chem. Phys. 259, 211 (2000)
148. (i) M. H. Alexander, X. Yang, P. J. Dagdigian, A. Berning, and H.-J. Werner, J. Chem. Phys. 112, 781 (2000)
149. (j) M. R. Hoffmann and G. C. Schatz, ibid. 113, 9456 (2000)
150. (k) A. O. Mitrushenkov, P. Palmieri, C. Puzzarini, and R. Tarroni, Mol. Phys. 98, 1677 (2000)
151. (l) K. Yokoyama, A. Yokoyama, and T. Takayanagi, J. Chem. Phys. 114, 1624 (2001)
152. (m) C. Woywod, W. C. Livingood, and J. H. Frederick, ibid. 114, 1631 (2001)
153. (n) H. Köppel, J. Gronki, and S. Mahapatra, ibid. 115, 2377 (2001)
154. (o) J. A. Klos, G. Chalasinski, M. M. Szczsniak, and H.-J. Werner, ibid. 115, 3085 (2001)
155. R. Polak and J. V. Cizek, THEOCHEM 547, 17 (2001)
156. H. Nakamura and D. G. Truhlar, J. Chem. Phys. 115, 10353 (2001)
157. L. F. Errea, A. Macias, L. Mendez, I. Rabadan, A. Riera, A. Rojas, and P. Sanz, Phys. Rev. A 63, 062713 (2001)
158. M. P. Fülscher and L. Serrano-Andrés, Mol. Phys. 100, 903 (2002)
159. A. K. Belyaev, A. S. Tiukanov, and W. Domcke, Phys. Rev. A 65, 012508 (2002)
160. R. Abrol and A. Kuppermann, J. Chem. Phys. 116, 1035 (2002)
161. P.-O. Löwdin, Adv. Chem. Phys. 2, 207 (1959)
162. K. Ruedenberg and K. Sundberg, in Quantum Science, edited by J. L. Calais, O. Goscinski, J. Linderberg, and Y. Oḧrn (Plenum, New York, 1976), p. 505
163. (a) B. Roos, P. Taylor, and P. Siegbahn, Chem. Phys. 48, 157 (1980)
164. (b) R. Shepard, Adv. Chem. Phys. 69, 63 (1987)
165. H.-J. Werner, Adv. Chem. Phys. 69, 1 (1987)
166. R. J. Buenker, and S. D. Peyerimhoff, in New Horizons of Quantum Chemistry, edited by P.-O. Löwdin and P. Pullman (Reidel, New York, 1976), p. 183
167. I. Shavitt, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), p. 189
168. C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Adv. Chem. Phys. 77, 103 (1990)
169. H.-J. Werner, in Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering, edited by D. E. Keyes, Y. Saad, and D. G. Truhlar (SIAM, Philadelphia, 1995), p. 239
170. H. Lischka, R. Shepard, R. M. Pitzer et al., Phys. Chem. Chem. Phys. 3, 664 (2001)
171. B. O. Roos, P. Linse, P. E. M. Siegbahn, and M. R. A. Blomberg, Chem. Phys. 66, 197 (1982)
172. M. G. Sheppard, B. I. Schneider, and R. L. Martin, J. Chem. Phys. 79, 1364 (1983)
173. F. Spiegelmann and J. P. Malrieu, J. Phys. B 17, 1235 (1984)
174. K. Wolinski and P. Pulay, J. Chem. Phys. 90, 3647 (1989)
175. K. Anderson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadley, and K. Wolinski. J. Phys. Chem. 94, 5483 (1990)
176. K. Anderson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992)
177. J. Finley, P.-Å. Malmqvist, B. O. Roos, and L. Serrano-Andrés, Chem. Phys. Lett. 288, 299 (1998)
178. R. B. Murphy and R. P. Messmer, J. Chem. Phys. 97, 4170 (1992)
179. K. Hirao, Chem. Phys. Lett. 190, 374 (1992)
180. K. Hirao, Chem. Phys. Lett. 196, 397 (1992)
181. H. Nakano, J. Chem. Phys. 99, 7983 (1993)
182. P. M. Kozlowski and E. R. Davidson, J. Chem. Phys. 100, 3672 (1994)
183. J. P. Malrieu, J.-L. Heully, and A. Zaitsevskii, Theor. Chim. Acta 90, 167 (1995)
184. B. O. Roos, K. Andersson, M. P. Fülscher, P.-Å, Malmqvist, L. Serrano-Andrés, K. Pierloot, and M. Merchán, Adv. Chem. Phys. 93, 219 (1996)
185. C. Angeli, R. Cimiraglia, M. Persico, and A. Toniolo, Theor. Chem. Acc. 98, 57 (1997)
186. P.-O. Löwdin, Adv. Quantum Chem. 5, 185 (1970)
187. M. R. Hoffmann, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, New York, 1994), Vol. 2, Chap. 18, and references therein
188. P.-Å. Malmqvist, Int. J. Quantum Chem. 30, 479 (1986)
189. G. J. Atchity and K. Ruedenberg, J. Chem. Phys. 111, 2910 (1999)
190. HONDO 99.6, by M. Dupuis, A. Marquez, and E. R. Davidson, 1999, based on hondo 95.3, by M. Dupuis, A. Marquez, and E. R. Davidson, Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN
191. HONDO/S-V.4.0, by H. Nakamura, J. D. Xidos, J. D. Thompson et al., University of Minnesota, Minneapolis, 2002 based on Hondo-V. 99.6
192. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980)
193. M. J. Redmon and D. A. Micha, Int. J. Quantum Chem., Symp. 8, 253 (1974)
194. R. Grice and D. R. Herschbach, Mol. Phys. 27, 159 (1974)
195. A. W. Jasper, M. D. Hack, D. G. Truhlar, and P. Piecuch, J. Chem. Phys. 116, 8353 (2002)
196. M. W. Schmidt and M. S. Gordon, Annu. Rev. Phys. Chem. 49, 233 (1998)
197. D. M. Rogers, C. Wells, M. Joseph, V. J. Boddington, and J. J. W. McDovall, J. Mol. Struct.: THEOCHEM 434, 239 (1998)