Quantum theory of bimolecular chemical reactions

Reports on Progress in Physics

Volumn 63, Issue 7, 2000, Pages 1001-1059

  Nyman, Gunnar ^a   Yu, Hua Gen ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTION; GAS;

EID: 0033851861     PISSN: 00344885     EISSN: None     Source Type: Journal    
DOI: 10.1088/0034-4885/63/7/201     Document Type: Review

References (402)

1. Abell M and Braselton J 1994 The Maple V: Handbook (AP Professional) webpage: http://saaz.lanl.gov/Maple/ Maple_Home.html
2. Aguado A and Paniagua M 1992 J. Chem. Phys. 96 1265-75
3. Alexander M H and Manolopoulos D E 1987 J. Chem. Phys. 86 2044-50
4. Alexander M H, Werner H-J and Manolopoulos D E 1998 J. Chem. Phys. 109 5710-13
5. Althorpe S C, Kouri D J and Hoffman D K 1998 J. Phys. Chem. A 102 9494-9
6. Aoiz F J, Bañares L and Castillo J F 1999 J. Chem. Phys. 111 4013-24
7. Aoiz F J, Bañares L and Herrero V J 1998a J. Chem. Soc. Faraday Trans. 2 94 2483-500
8. _1998b Advances in Classical Trajectory Methods ed W Hase (Connecticut: JAI)
9. Aquilanti V and Cavalli S 1997 J. Chem. Soc. Faraday Trans. 93 801
10. Aquilanti V, Cavalli S and Sevryuk M B 1994 J. Math. Phys. 35 536
11. Avery J and Wen Z-Y 1982 Int. J. Quantum Chem. 22 717
12. Bačić Z 1995 Domain-based Parallelism and Problem Decomposition Methods in Computational Science and Engineering ed D E Keyes, Y Saad and D G Truhlar (Philadephia: SIAM)
13. Bačić Z, Kress J D, Parker G A and Pack R T 1990 J. Chem. Phys. 92 2344-61
14. Bačić Z and Light J C 1989 Ann. Rev. Phys. Chem. 40 469
15. Baer M, Faubel M, Martinez-Haya B, Rusin L Y, Tappe U and Toennies J P 1999 J. Chem. Phys. 110 10231-4
16. Balakrishnan N, Kalyanaraman C and Sathyamurthy N 1997 Phys. Rep. 280 79-144
17. Balint-Kurti G G, Dixon R N and Marston C C 1990 J. Chem. Soc. Faraday Trans. 2 86 1741-9
18. Bandrauk A D and Shen H 1991 Chem. Phys. Lett. 176 428-32
19. _1992 Can. J. Chem. 70 555
20. _1993 J. Chem. Phys. 99 1185-93
21. Barinovs Ǧ, Marković N and Nyman G 1999 J. Chem. Phys. 111 6705-11
22. Baye D 1995 J. Phys. B: At. Mol. Opt. Phys. 28 4399
23. Baye D and Heenen P H 1986 J. Phys. A: Math. Gen. 19 2041
24. Berry M V 1984 Proc. R. Soc. A 392 45
25. Billing G D 1993 J. Chem. Phys. 99 5849-57
26. _1994 Chem. Phys. 189 523
27. _1997 J. Chem. Phys. 107 4286-94
28. _1998 Encyclopedia of Computational Chemistry ed R von Schleyer (New York: Wiley) pp 1587-99
29. Boas M L 1983 Mathematical Methods in the Physical Sciences (New York: Wiley)
30. Bohm A 1993 Quantum Mechanics: Foundations and Applications 3rd edn (Berlin: Springer)
31. Bohm D 1952a Phys. Rev. 85 166
32. _1952b Phys. Rev. 85 180
33. Bonn J L and Fano U 1994 Phys. Rev. A 50 2893
34. Bojanov B and Petrova G 1998 Numer. Math. 80 39
35. Bowman J M 1985 Adv. Chem. Phys. 61 115
36. _1991 J. Phys. Chem. 95 4960-68
37. Bowman J M, Bittman J S and Harding L B 1986 J. Chem. Phys. 85 911-21
38. Bowman J M and Kuppermann A 1975 Chem. Phys. Lett. 34 523-7
39. Bowman J M and Schatz G C 1995 Ann. Rev. Phys. Chem. 46 169-95
40. Bowman J M and Wagner A F 1986 The Theory of Chemical Reaction Dynamics ed D C Clary (Dordrecht: Reidel) pp 47-76
41. Bowman J M and Wang D 1992 J. Chem. Phys. 96 7852
42. Boyle J J and Pindzola M S 1998 Many-body Atomic Physics (Cambridge: Cambridge University Press)
43. Bramley M J and Carrington T Jr 1993 J. Chem. Phys. 99 8519-41
44. Bramley M J, Green W H Jr and Handy N C 1991 Mol. Phys. 73 1183
45. Bramley M J, Tromp J W, Carrington T Jr and Corey G C 1994 J. Chem. Phys. 100 6175-94
46. Brooks A N and Clary D C 1990a J. Chem. Phys. 92 4178-90
47. _1990b J. Chem. Phys. 92 5201
48. Carrington T 1998 Encyclopedia of Computational Chemistry ed R von Schleyer (New York: Wiley) pp 3157-66
49. Castillo J F and Manolopoulos D E 1998 Faraday Discuss. Chem. Soc. 110 119-38
50. Chapuisat X 1991 Mol. Phys. 72 1233
51. Chapuisat X, Belafhal A and Nauts A 1991 J. Mol. Spectrosc. 149 274
52. Chapuisat X, Brunnet J P and Mauts A 1987 Chem. Phys. Lett. 136 153-63
53. Child M S 1967 Mol. Phys. 12 401
54. _1991a Mol. Phys. 72 89-93
55. _1991b Semiclassical Mechanics with Molecular Applications (Oxford: Clarendon)
56. Christoffel K M, Kim Y, Skokov S, Bowman J M and Gray S K 1999 Chem. Phys. Lett. 315 275-81
57. Clary D C 1991 J. Chem. Phys. 95 7298-310
58. _1992 Chem. Phys. Lett. 192 34-40
59. _1994 J. Phys. Chem. 98 10678-88
60. _1998a Science 279 1879-82
61. _1998b Encyclopedia of Computational Chemistry ed R von Schleyer (New York: Wiley) pp 2463-70
62. _1999 Phys. Chem. Chem. Phys. 1 1173-80
63. Colbert D T and Miller W H 1992 J. Chem. Phys. 96 1982-91
64. Collins M A and Zhang D H 1999 J. Chem. Phys. 111 9924-31
65. Connor J N L and Child M S 1970 Mol. Phys. 18 653-79
66. Connor J N L, Jakubetz W and Manz J 1975 Mol. Phys. 29 347
67. Corey G C and Lemoine D 1992 J. Chem. Phys. 97 4115-26
68. Corey G C and Tromp J W 1995 J. Chem. Phys. 103 1812-20
69. Corey G C, Tromp J W and Lemoine D 1993 NATO ARW Proc. Grid Methods in Atomic and Molecular Quantum Calculations (Dordrecht: Kluwer)
70. Courant R and Hilbert D 1989 Methods of Mathematical Physics (New York: Wiley)
71. Császár A G and Handy N C 1995 J. Chem. Phys. 102 3962-7
72. Cullum J K and Willoughby R A 1985 Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Boston: Birkhäuser)
73. Dai J 1997 J. Chem. Phys. 107 4934-42
74. Dai J and Zhang J Z H 1996 J. Phys. Chem. 100 6898-903
75. Dallwig S, Fahrer N and Schlier C 1992 Chem. Phys. Lett. 191 69
76. Davidson E R 1975 J. Comput. Phys. 17 87
77. De Lange O L and Raab R E 1991 Operator Methods in Quantum Mechanics (Oxford Science Publications) p 18
78. Delves L M 1959 Nucl. Phys. 9391
79. _1962 Nucl. Phys. 20 268
80. Dickinson A S and Certain P R 1968 J. Chem. Phys. 49 4209-11
81. Dobbyn A J, McCabe P, Connor J N L and Castillo J F 1999 Phys. Chem. Chem. Phys. 1 1115-24
82. Dyson F J 1949 Phys. Rev. 75 486
83. _1949 Phys. Rev. 75 1736
84. Echave J and Clary D C 1992 Chem. Phys. Lett. 190 225-30
85. _1994 J. Chem. Phys. 100 402-22
86. Ellison F O 1963 J. Am. Chem. Soc. 85 3540-44
87. Elran Y and Kay K G 1999 J. Chem. Phys. 110 3653-9
88. Ericsson T and Ruhe A 1980 Math. Comput. 35 1251
89. Eyring H and Polanyi M 1931 Z. Phys. Chem. Abt. B 12 279
90. Faddeev L D 1961 Sov. Phys.-JETP 12 1014
91. Fang J-Y and Hammes-Schiffer S 1998 J. Chem. Phys. 108 7085-99
92. Fano U, Green D, Bohn J L and Heim T A 1999 J. Phys. B: At. Mol. Opt. Phys. 32 R1-37
93. Feit M D and Fleck J A 1978 Appl. Opt. 17 3990
94. _1983 J. Chem. Phys. 78 301-8
95. _1984 J. Chem. Phys. 80 2578-84
96. Feit M D, Fleck J A Jr and Steiger S 1982 J. Comput. Phys. 47 412-33
97. Feng K 1985 Proc. 1984 Beijing Symp. on Differential Geometry and Differential Equations: Computation of Partial Differential Equations (Beijing: Science)
98. Fernández-Alonso F, Bean B D and Zare R N 1999 J. Chem. Phys. 111 1035-42
99. Feshbach H 1958 Ann. Phys. 5 357
100. _1962 Ann. Phys. 19 287
101. Feynman R P 1948 Rev. Mod. Phys. 20 367
102. Feynman R P and Hibbs A R 1965 Quantum Mechanics and Path Integrals (New York: McGraw-Hill)
103. Friesner R A 1986 J. Chem. Phys. 85 1462-8
104. Frishman A M, Hoffman D K, Rakauskas R J and Kouri D J 1996 Chem. Phys. Lett. 252 62
105. García E and Laganã A 1985 Mol. Phys. 56 629
106. Gaspard P and Nagaoka M 1999a J. Chem. Phys. 111 5668-75
107. _1999b J. Chem. Phys. 111 5676-90
108. Gatti F, Justum Y, Menou M, Nauts A and Chapuisat X 1997 J. Mol. Spectrosc. 181 403
109. Gatti F, Lung C, Menou M, Justum Y, Nauts A and Chapuisat X 1998 J. Chem. Phys. 108 8804-20
110. Ge J-Y and Zhang J Z H 1998 J. Chem. Phys. 108 1429-33
111. Gerber R B 1982 J. Chem. Phys. 77 3022-30
112. Gerber R B, Buck V and Ratner M A 1982 Chem. Phys. Lett. 91 173-7
113. Gög̃tas F, Balint-Kurti G G and Offer A R 1996 J. Chem. Phys. 104 7927-39
114. Goldberg D E 1989 Genetic Algorithms in Search Optimization and Machine Learning (Reading, MA: Addison-Wesley)
115. Goldfield E M, Gray S K and Schatz G C 1995 J. Chem. Phys. 102 8807-17
116. Goldstein H 1980 Classical Mechanics 2nd edn (Reading, MA: Addison-Wesley)
117. Gray S K and Balint-Kurti G G 1998 J. Chem. Phys. 108 950-62
118. Gray S K, Goldfield E M, Schatz G C and Balint-Kurti G G 1999 Phys. Chem. Chem. Phys. 1 1141-8
119. Gray S K and Manolopoulos D E 1996 J. Chem. Phys. 104 7099-112
120. Gray S K, Noid D W and Sumpter B G 1994 J. Chem. Phys. 101 4062-72
121. Gutzwiller M 1990 Chaos in Classical and Quantum Mechanics (New York: Springer)
122. Hadder J E and Frederick J H 1992 J. Chem. Phys. 97 3500-20
123. Hamilton I P and Light J C 1986 J. Chem. Phys. 84 306-17
124. Hammes-Schiffer S 1998a J. Phys. Chem. A 102 10443-54
125. _1998b Faraday Discuss. Chem. Soc. 110 391-406
126. Handy N C 1987 Mol. Phys. 61 207
127. Harris D O, Engerholm G G and Gwinn W D 1965 J. Chem. Phys. 43 1515-17
128. Hartke B and Werner H-J 1997 Chem. Phys. Lett. 280 430
129. Hayes E F, Pendergast P and Walker R B 1994 Advances in Molecular Vibrations and Collision Dynamics vol 2A, ed J M Bowman (Greenwich: JAI) p 51
130. Heller E J 1975 J. Chem. Phys. 62 1544-55
131. _1981 J. Chem. Phys. 75 2923-31
132. _1991 J. Chem. Phys. 94 2723-9
133. Herman M F 1986 J. Chem. Phys. 85 2069-76
134. _1997 Chem. Phys. Lett. 275 445
135. Herman M F and Kluk E 1984 Chem. Phys. 91 27-34
136. Herzberg G and Longuet-Higgins H C 1963 Faraday Discuss. Chem. Soc. 35 77-82
137. Ho T-S, Hollebeek T, Rabitz H, Harding L B and Schatz G C 1996 J Chem. Phys. 105 10472-86
138. Ho T-S and Rabitz H 1996 J. Chem. Phys. 104 2584-97
139. Hoffman D K, Arnold M and Kouri D J 1992 J. Phys. Chem. 96 6539
140. Hoffman D K, Frishman A and Kouri D J 1996 Chem. Phys. Lett. 262 393
141. Hoffman D K, Sharafeddin O A, Judson R S and Kouri D J 1990 J. Chem. Phys. 92 4167-77
142. Hollebeek T, Ho T-S and Rabitz H 1997 J. Chem. Phys. 106 7223-7
143. Huang Y, Zhu W, Kouri D J and Hoffman D K 1993 Chem. Phys. Lett. 206 96
144. Huarte-Larrañaga F, Giménez X, Aguilar A and Baer M 1998a Chem. Phys. Lett. 291 346
145. _1998b J. Chem. Phys. 109 5761 -9
146. Huarte-Larrañaga F, Giménez X, Lucas J M and Aguilar A 1999 J. Chem. Phys. 111 1979-87
147. Ischtwan J and Collins M A 1994 J. Chem. Phys. 100 8080-88
148. Ishida T and Schatz G C 1997 J. Chem. Phys. 107 3558-68
149. Johnson B R 1973 J. Comput. Phys. 13 445-9
150. _1980 J. Chem. Phys. 73 5051-8
151. _1983a J. Chem. Phys. 79 1916-25
152. _1983b J. Chem. Phys. 79 1906-15
153. Johnston H S and Parr C 1963 J. Am. Chem. Soc. 85 2544-51
154. Jordan M, Thompson K C and Collins M A 1995 J. Chem. Phys. 102 5647-57
155. Kandel S A and Zare R N 1998 J. Chem. Phys. 109 9719-27
156. Kay K G 1994a J. Chem. Phys. 100 4377
157. _1994b J. Chem. Phys. 100 4432
158. _1994c J. Chem. Phys. 101 2250-60
159. Kendrick B K 1997 Phys. Rev. Lett. 79 2431-4
160. Kluk E, Herman M F and Davis H L 1986 J. Chem. Phys. 84 326-34
161. Kono H 1993 Chem. Phys. Lett. 214 137-43
162. Kosloff D and Kosloff R 1983 J. Comput. Phys. 52 35
163. Kosloff R 1988 J. Phys. Chem. 92 2087-100
164. _1993 Numerical Grid Methods and Their Application to Schrödinger's Equation ed C Cerjan (Dordrecht: Kluwer) pp 175-94
165. _1994 Ann. Rev. Phys. Chem. 45 145-78
166. _1996 Dynamics of Molecules and Chemical Reactions ed R E Wyatt and J Z H Zhang (New York: Marcel Dekker) pp 185-230
167. Kouri D J 1985 Theory of Chemical Reaction Dynamics vol 1, ed M Baer (Boca Raton, FL: CRC) pp 163-225
168. Kouri D J, Arnold M and Hoffman D K 1993 Chem. Phys. Lett. 203 166-74
169. Kouri D J and Hoffman D K 1991 Chem. Phys. Lett. 186 91-9
170. Kouri D J, Huang Y, Zhu W and Hoffman D K 1994 J. Chem. Phys. 100 3662-71
171. Kress J D, Bačić Z, Parker G A and Pack R T 1989 Chem. Phys. Lett. 157 484-90
172. Kroes M R, Wall G-J, Pang J W and Neuhauser D 1997 J. Chem. Phys. 106 1800-7
173. Kuntz P J 1979 Atom-Molecular Collision Theory ed R B Bernstein (New York: Plenum)
174. _1975 Chem. Phys. Lett. 32 374-8
175. _1986 J. Chem. Phys. 84 5962-4
176. Kuppermann A 1996 Dynamics of Molecules and Chemical Reactions ed R E Wyatt and J Z H Zhang (New York: Marcel Dekker) pp 411-72
177. Laganã A, Ochoa de Aspuru G and García E 1998 J. Chem. Phys. 108 3886-96
178. Lanczos C 1950 J. Res. NBS 45 255
179. Landau R H 1996 Quantum Mechanics vol 2, 2nd edn (New York: Wiley)
180. Lane A M and Thomas R G 1958 Rev. Mod. Phys. 30 257
181. Launay J M 1991 Theor. Chim. Acta 79 183
182. Launay J M and Le Dourneuf M 1989 Chem. Phys. Lett. 163 178-88
183. _1990 Chem. Phys. Lett. 169 473-81
184. Layton E G 1993 J. Phys. B: At. Mol. Opt. Phys. 26 2501
185. Lebedev V I 1977 Sibirsk. Mat. Zh. 18 132
186. Leforestier C 1994 J. Chem. Phys. 101 7357-63
187. Lemoine D 1993 Numerical Grid Methods and Their Application to Schrödinger's Equation ed C Cerjan (Dordrecht: Kluwer) p 1
188. Light J C 1992 Time-Dependent Quantum Molecular Dynamics ed J Broeckhove and L Lathouwers (New York: Plenum) p 185
189. Light J C, Hamilton I P and Lill J V 1985 J. Chem. Phys. 82 1400-9
190. Light J C and Walker R B 1976 J. Chem. Phys. 65 4272-82
191. Lill G A, Parker J V and Light J C 1982 Chem. Phys. Lett. 89 483-9
192. Lippmann B A and Schwinger J 1950 Phys. Rev. 79 469
193. Littlejohn R G, Mitchell K A, Aquilanti V and Cavalli S 1998 Phys. Rev. A 58 3705
194. London F 1929 Z. Elecktrochem. 35 552
195. Longuet-Higgins H C, Öpik U, Pryce M H L and Sack R A 1958 Proc. R. Soc. A 244 1-16
196. Lopreore C and Wyatt R E 1999 Phys. Rev. Lett. 82 5190
197. Lukka T J 1995 J. Chem. Phys. 102 3945-55
198. Makri N and Miller W H 1988 J. Chem. Phys. 89 2170-77
199. Mandelshtam V A and Taylor H S 1995 J. Chem. Phys. 103 2903-7
200. Manolopoulos D E 1986 J. Chem. Phys. 85 6425-9
201. _1997 J. Chem. Soc. Faraday Trans. 2 93 673-83
202. _1998 Encyclopedia of Computational Chemistry ed R von Schleyer (New York: Wiley) pp 2699-708
203. Manolopoulos D E and Alexander M H 1992 J. Chem. Phys. 97 2527-35
204. Manolopoulos D E and Clary D C 1989 Ann. Rev. Phys. Chem. C 86 95-118
205. Manolopoulos D E and Gray S K 1995 J. Chem. Phys. 102 9214-27
206. Manolopoulos D E and Wyatt R E 1988 Chem. Phys. Lett. 152 23-32
207. Manthe U 1996 J. Chem. Phys. 105 6989-94
208. Manthe U, Seideman T and Miller W H 1993 J. Chem. Phys. 99 10078-81
209. _1994 J. Chem. Phys. 101 4759-68
210. Marcus R A 1970 Chem. Phys. Lett. 7 525-32
211. Margenau H and Murphy G M 1956 The Mathematics of Physics and Chemistry 2nd edn (Princeton, NJ: Van Nostrand-Reinhold) pp 192-7
212. Marković N and Billing G D 1995 Chem. Phys. 191 247-60
213. _1997 Chem. Phys. 224 53-64
214. Maslov V P and Fedoriuk M V 1981 Semiclassical Approximation in Quantum Mechanics (Boston: Reidel)
215. Matzkies F and Manthe U 1998 J. Chem. Phys. 108 4828-36
216. McCormack D A and Lim K F 1999 Phys. Chem. Chem. Phys. 1 1-12
217. McLaughlin D R and Thompson D L 1973 Chem. Phys. 59 4393
218. McWhirter J L 1999 J. Chem. Phys. 110 4184-98
219. Mead C A 1992 Rev. Mod. Phys. 64 51-85
220. Meal J H and Polo S R 1956a J. Chem. Phys. 24 1119-25
221. _1956b J. Chem. Phys. 24 1126-33
222. Menou M and Chapuisat X 1993 J. Mol. Spectrosc. 159 300
223. Messiah A 1962a Quantum Mechanics vol 2 (New York: Wily)
224. _1962b Quantum Mechanics vol 1 (New York: Wiley) p 222
225. Meyer H-D 1998 Encyclopedia of Computational Chemistry ed R von Schleyer (New York: Wiley) pp 3011-18
226. Meyer H-D, Manthe U and Cederbaum L S 1990 Chem. Phys. Lett. 165 73
227. Meyer H D and Miller W H 1980 J. Chem. Phys. 72 2272-81
228. Meyer H D, Worth G A and Fang J-Y 1998 J. Chem. Phys. 109 349-50
229. Miller D L and Wyatt R E 1987a Chem. Phys. Lett. 133 126-8
230. _1987b J. Chem. Phys. 86 5557-67
231. Miller W H 1974 Adv. Chem. Phys. 25 69
232. _1975a J. Chem. Phys. 62 1899-906
233. _1975b Adv. Chem. Phys. 30 77
234. _1990 Ann. Rev. Phys. Chem. 41 245-81
235. _1991 J. Chem. Phys. 95 9428-30
236. _1997 J. Chem. Soc. Faraday Trans. 93 685-90
237. _1998a Faraday Discuss. Chem. Soc. 110 1-21
238. _1998b J. Phys. Chem. A 102 793
239. Miller W H, Handy N C and Adams J E 1980 J. Chem. Phys. 72 99-112
240. Morton K W 1987 Comput. Phys. Rep. 6 1
241. Mrugała F and Secrest D 1983 J. Chem. Phys. 78 5954-61
242. Muckerman J T, Gilbert R D and Billing G D 1988 J. Chem. Phys. 88 4779-87
243. Murrell J N, Carter S, Farantos S C, Huxley P and Varandas A J C 1984 Molecular Potential Energy Functions (Chichester: Wiley)
244. Neuhauser D 1994 J. Chem. Phys. 100 9272-5
245. Neuhauser D and Baer M 1989a J. Chem. Phys. 90 4351-5
246. _1989b J. Chem. Phys. 91 4651-7
247. Neumark D M, Wodtke A M, Robinson G N, Hayden C C and Lee Y T 1985 J. Chem. Phys. 82 3045-66
248. Neumark D M, Wodtke A M, Robinson G N, Hayden C C, Shobatake K, Sparks R K, Schafer T P and Lee Y T 1985 J. Chem. Phys. 82 3067-77
249. Nizkorodov S A, Harper W W, Chapman W B, Blackmon B W and Nesbitt D J 1999 J. Chem. Phys. 111 8404-16
250. Nyman G 1995 Chem. Phys. Lett. 240 571-7
251. _1996 J. Chem. Phys. 104 6154-67
252. Nyman G and Clary D C 1993 J. Chem. Phys. 99 7774-86
253. _1994a J. Chem. Phys. 100 3556-67
254. _1994b J. Chem. Phys. 101 5756-71
255. Nyman G, Yu H G and Walker R B 1998 J. Chem. Phys. 109 5896-994
256. Öhrn Y and Linderberg J 1983 Mol. Phys. 49 53
257. Ohsaki A and Nakamura H 1990 Phys. Rev. C 187 1-62
258. Orr-Ewing A J, Simpson W R, Rakitzis T P, Kandel S A and Zare R N 1997 J. Chem. Phys. 106 5961-71
259. Pack R T 1974 J. Chem. Phys. 60 633-9
260. _1984 Chem. Phys. Lett. 108 333-8
261. _1994 Chem. Phys. Lett. 230 223
262. Pack R T, Butcher E A and Parker G A 1993 J. Chem. Phys. 99 9310-13
263. _1995 J. Chem. Phys. 102 5998-6012
264. Pack R T and Parker G A 1987 J. Chem. Phys. 87 3888-921
265. _1989 J. Chem. Phys. 90 3511-19
266. Paige C C and Saunders M A 1975 SIAM J. Numer. Anal. 12 617-29
267. Parker G A, Crocchianti S, Keil M and Morrison M A 1999 Presentation at COMET XVI (Assist, 1999)
268. Parker G A and Pack R T 1993 J. Chem. Phys. 98 6883-96
269. _1995 J. Chem. Phys. 102 1238-50
270. Parker G A, Pack R T, Archer B J and Walker R B 1987 Chem. Phys. Lett. 137 564-8
271. Parlett B N and Scott D S 1979 Math. Comput. 33 217
272. Pastirk I, Brown E J, Zhang Q and Dantus M 1998 J. Chem. Phys. 108 4375-8
273. Pechukas P 1969a Phys. Rev. 181 174
274. _1969b Phys. Rev. 181 166
275. Peng T and Zhang J Z H 1996 J. Chem. Phys. 105 6072-4
276. Pendergast P, Darakjian Z, Hayes E F and Sorensen D C 1994 J. Comput. Phys. 113 201
277. Perry D S and Polanyi J C 1977 Chem. Phys. 12 37-43
278. Peskin U and Moiseyev N 1993 J. Chem. Phys. 99 4590-96
279. Podolsky B 1928 Phys. Rev. 32 812
280. Pogrebnya S K, Echave J and Clary D C 1997 J. Chem. Phys. 107 8975-84
281. Poirier B and Light J C 1999 J. Chem. Phys. 111 4869
282. Polanyi J C and Schriber J L 1977 Faraday Discuss. Chem. Soc. 62 267
283. Polanyi J C and Woodall K S 1972 J. Chem. Phys. 57 1574-86
284. Polo S R 1956 J. Chem. Phys. 24 1133-8
285. Press W H, Teukolsky S A, Vetterling W T and Flannery B P 1986 Numerical Recipes (Cambridge: Cambridge University Press)
286. Rasmussen A J, Gates K E and Smith S C 1999 J. Chem. Phys. 110 1354
287. Redfield A G 1957 IBM J. Res. Dev. 1 19
288. Römelt J 1980 Chem. Phys. Lett. 74 263-8
289. Rose M E 1957 Elementary Theory of Angular Momentum (New York: Wiley)
290. Ruth R D 1983 IEEE Trans. Nucl. Sci. NS-30 2669
291. Saad Y 1992 Numerical Methods for Large Eigenvalue Problems (Manchester: Manchester Unversity Press)
292. Salzgeber R F, Mandelshtam V, Schlier Ch and Taylor H S 1998 J. Chem. Phys. 109 937-41
293. Sathyamurthy N and Raff L M 1975 J. Chem. Phys. 63 464-73
294. Sato S 1955 J. Chem. Phys. 23 592-3
295. Schafer T P, Siska P E, Parson J M, Tully F P, Wong Y C and Lee Y T 1970 J. Chem. Phys. 53 3385-7
296. Schatz G C 1988a Chem. Phys. Lett. 150 92-8
297. _1988b Chem. Phys. Lett. 151 409
298. _1989a J. Chem. Phys. 90 3582
299. _1989b Rev. Mod. Phys. 61 669-88
300. Schatz G C and Kuppermann A 1976 J. Chem. Phys. 65 4668-92
301. Schatz G C, McCabe P and Connor J N 1998 Faraday Discuss. Chem. Soc. 110 139-57
302. Schatz G C, Sokolovski D and Connor JNL 1994 Advances in Molecular Vibrations and Collision Dynamics ed J M Bowman (Greenwich, CT: JAI)
303. Schiff L I 1968 Quantum Mechanics 3rd (New York: McGraw-Hill)
304. Schwartz C 1985 J. Math. Phys. 26 411
305. Scrinzi A 1995 Comput. Phys. Commun. 86 67
306. Scrinzi A and Elander N 1993 J. Chem. Phys. 98 3866
307. Seideman T and Miller W H 1992 J. Chem. Phys. 96 4412-22
308. Sepúlveda M A and Grossmann F 1996 Adv. Chem. Phys. 96 191
309. Sharafeddin O A, Kouri D J, Judson R S and Hoffman D K 1990 J. Chem. Phys. 93 5580-85
310. Simon H D 1984 Math. Comput. 42 115
311. Simpson W R, Orr-Ewing A J, Rakitzis T P, Kandel S A and Zare R N 1995a J. Chem. Phys. 103 7299-312
312. Simpson W R, Orr-Ewing A J and Zare R N 1993 Chem. Phys. Lett. 212 163-8
313. Simpson W R, Rakitzis T P, Kandel S A, Orr-Ewing A J and Zare R N 1995b J. Chem. Phys. 103 7313-35
314. Smirnov V I and Lebedev N A 1968 Functions of a Complex Variable (London: ILIFFE Books)
315. Smith F T 1962 J. Math. Phys. 3 735
316. _1960 Phys. Rev. 120 1058
317. Stechel E B, Walker R B and Light J C 1978 J. Chem. Phys. 69 3518-31
318. Steifeld J I, Francisco J S and Hase W L 1989 Chemical Kinetics and Dynamics (Englewood Cliff, NJ: Prentice-Hall)
319. Stock G and Thoss M 1997 Phys. Rev. Lett. 78 578
320. Sun Q and Bowman J M 1989 Int. J. Quant. Chem. Symp. 23 115-26
321. _1990a J. Chem. Phys. 925201-10
322. _1990b J. Chem. Phys. 92 1021-9
323. Sun Q, Yang D L, Wang N S, Bowman J M and Lin M C 1990 J. Chem. Phys. 93 4730-39
324. Sun X and Miller W H 1997 J. Chem. Phys. 106 6346-53
325. Sutcliffe B T 1982 Current Aspects of Quantum Chemistry ed R Carbo (Amsterdam: Elsevier)
326. Szalay V 1996 J. Chem. Phys. 105 6940-56
327. _1999 J. Chem. Phys. 111 8804-18
328. Szichman H, Last I and Baer M 1993 J. Phys. Chem. 97 6436-43
329. _1994 J. Phys. Chem. 98 828-36
330. Tang K T 1985 Theory of Chemical Reaction Dynamics vol 2, ed M Baer (Boca Raton. FL: CRC) pp 126-80
331. Tannor D J and Weeks D E 1993 J. Chem. Phys. 98 3884-93
332. Taylor J R 1972 Scattering Theory (New York: Wiley)
333. Thompson K and Martínez T J 1999 J. Chem. Phys. 110 1376-82
334. Thompson K C, Jordan M J T and Collins M A 1998 J. Chem. Phys. 108 8302-16
335. Thoss M and Stock G 1999 Phys. Rev. A 59 64
336. Truhlar D G, Steckler R and Gordon M S 1987 Chem. Rev. 87 217-36
337. Truong T N, Tanner J J, Bala P, Mc Cammon J A, Kouri D J, Lesyng B and Hoffman D K 1992 J. Chem. Phys. 96 2077-84
338. Tully J C 1980 Adv. Chem. Phys. 42 63
339. _1998 Faraday Discuss. Chem. Soc. 110 407-19
340. Tuvi I and Band Y B 1997 J. Chem. Phys. 107 9079-84
341. van Vleck J H 1928 Proc. Natl Acad. Sci. 14 178
342. Varandas A J C 1988 Adv. Chem. Phys. 74 255-338
343. _1996 J. Chem. Phys. 105 3524-31
344. _1997 J. Chem. Phys. 107 5987 (erratum)
345. _1997 J. Chem. Phys. 107 867-78
346. Varandas A J C and Yu H G 1997a J. Chem. Soc. Faraday Trans. 93 819-24
347. _1997b J. Chem. Soc. Faraday Trans. 93 E3599
348. Walker R B and Hayes E F 1986 The Theory of Chemical Reaction Dynamics (Dordrecht: Reidel) pp 105-33
349. Wall F T and Porter R N 1962 J. Chem. Phys. 36 3256-60
350. Wang D and Bowman J M 1992 J. Chem. Phys. 96 8906-13
351. _1993 J. Chem. Phys. 98 6235-47
352. Watson K M 1953 Phys. Rev. 89 575
353. Webster F, Rossky P J and Friesner RA 1991 Comput. Phys. Commun. 63 494
354. Weeks D E and Tannor D J 1993 Chem. Phys. Lett. 207 301-8
355. Wei H 1997 J. Chem. Phys. 106 6885-900
356. Wei H and Carrington T Jr 1992 J. Chem. Phys. 97 3029-37
357. _1994 J. Chem. Phys. 101 1343-60
358. Whitnell R M and Light J C 1988 J. Chem. Phys. 89 3674-80
359. _1989 J. Chem. Phys. 90 1774-86
360. Whitten R C and Smith F T 1968 J. Math. Phys. 9 1103
361. Wigner E P and Eisenbud L 1947 Phys. Rev. 72 29
362. Wilson E B Jr 1939 J. Chem. Phys. 7 1047
363. _1941 J. Chem. Phys. 976
364. Wilson E B Jr, Decius J C and Cross P C 1955 Molecular Vibrations: the Theory of Infrared and Roman Spectra (New York: McGraw-Hill)
365. Wolfram S 1996 The Mathematica Book 3rd edn (Cambridge: Cambridge Unversity Press) webpage: http://saaz.lanl.gov/math/Math_ home.html
366. Wyatt R E 1969 J. Chem. Phys. 51 3489-502
367. _1995 Phys. Rev. E 51 3643-58
368. _1999 J. Chem. Phys. 111 4406-13
369. Yang W and Peet A C 1990 J. Chem. Phys. 92 522-6
370. Yarkony D R 1996 Rev. Mod. Phys. 68 985-1013
371. Yu H G 1997 Chem. Phys. Lett. 281 312-18
372. Yu H G, Andersson S and Nyman G 2000 Chem. Phys. Lett. 321 275-80
373. Yu H G and Nyman G 1998 Chem. Phys. Lett. 298 27-35
374. _1999a Phys. Chem. Chem. Phys. 1 1181-90
375. _1999b J. Chem. Phys. 110 7233-44
376. _1999c J. Chem. Phys. 111 3508-16
377. _1999d J. Chem. Phys. 110 11 133-40
378. _1999e J. Chem. Phys. 111 6693-704
379. _1999f Chem. Phys. Lett. 312 585-90
380. _2000a J. Chem. Phys. 112 238-47
381. _2000b J. Chem. Phys. 112 3935-7
382. Zhang D H and Lee S-Y 2000 J. Chem. Phys. 112 203-11
383. Zhang D H and Light J C 1996a J. Chem. Phys. 105 1291 -4
384. _1996b J. Chem. Phys. 104 4544-53
385. Zhang D H, Light J C and Lee S-Y 1998 J. Chem. Phys. 109 79-86
386. Zhang D H, Wang D Y, Peng T and Zhang JZH 1999a Chem. Phys. Lett. 307 453
387. Zhang D H, Wu Q and Zhang J Z H 1995 J. Chem. Phys. 102 124-32
388. Zhang D H and Zhang JZH 1994 J. Chem. Phys. 101 1146-56
389. _1995 J. Chem. Phys. 103 6512-19
390. _1996 Dynamics of Molecules and Chemical Reactions ed R E Wyatt and J Z H Zhang (New York: Marcel Dekker) pp 231-76
391. _2000 J. Chem. Phys. 112 585-91
392. Zhang J Z H 1999a Theory and Application of Quantum Molecular Dynamics (Singapore: World Scientific)
393. _1999b J. Chem. Phys. 111 3929-39
394. Zhang J Z H, Dai J and Zhu W 1997 J. Phys. Chem. A 101 2746-54
395. Zhang Y C, Zhan L X, Zhang Q G, Zhu W and Zhang JZH 1999b Chem. Phys, Lett. 300 27-32
396. Zhu W, Dai J Q, Zhang J Z H and Zhang D H 1996a J. Chem. Phys. 105 4881-4
397. Zhu W, Huang Y, Kouri D J, Arnold M and Hoffman D K 1994 Phys. Rev. Lett. 72 1310-13
398. Zhu W, Wang D and Zhang J Z H 1997 Theor. Chim. Acta 96 31-8
399. Zhu W, Zhang J Z H and Zhang D H 1998b Chem. Phys. Lett. 292 46
400. Zhu W, Zhang J Z H, Zhang Y C, Zhang Y B, Zhan L X, Zhang S L and Zhang DH 1998a J. Chem. Phys. 108 3509-16
401. Zhu W, Zhao X and Tang Y 1996b J. Chem. Phys. 104 2275-86
402. Zvijac D J and Light J C 1976 Chem. Phys. 12 237-51