Relativistic Quantum Chemistry

Advances in Chemical Physics

Volumn 67, Issue , 2007, Pages 287-319

  Balasubramanian, K ^a   Pitzer, Kenneth S ^b  

^a ARIZONA STATE UNIVERSITY   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Heteronuclear diatomics; Homonuclear diatomics; Polyatomics; Relativistic quantum chemistry; Very heavy atoms

Indexed keywords

ATOMS;

DIATOMICS; HEAVY ATOMS; HOMONUCLEAR DIATOMICS; POLYATOMICS; RELATIVISTIC QUANTUM CHEMISTRIES;

QUANTUM CHEMISTRY;

EID: 85050538317     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470142936.ch5     Document Type: Chapter

References (165)

1. Bethe, H. A., and Salpeter, E. E., Quantum Theory of One and Two Electron Atoms, Plenum, New York, 1977.
2. Moore, C. E., Atomic Energy Levels, National Bureau of Standards, 1971.
3. Pitzer, K. S., J. Chem. Soc, Chem. Commun., 760 (1975).
4. Balasubramanian, K., and Pitzer, K. S., J. Chem. Phys., 78, 321 (1983).
5. Bagus, P. S., Lee, Y., and Pitzer, K. S., Chem. Phys. Lett., 33, 408 (1975).
6. Desclaux, J. P., At. Data Nucl. Data, 12, 311 (1973).
7. Pyykko, P., Adv. Quantum Chem., 11, 353 (1978).
8. Pyykko, P., and Desclaux, J. P., Acc. Chem. Res., 12, 276 (1979).
9. Pitzer, K. S., Acc. Chem. Res., 12, 271 (1979).
10. Malli, G. L. (Ed.), Relativistic Effects in Atoms, Molecules and Solids, Plenum, New York, 1982.
11. Pyykko, P. (Ed.), Proceedings of the symposium on relativistic effects in quantum chemistry. Int. J. Quantum Chem., 25, 1984.
12. Krauss, M., and Stevens, W. J., Annu. Rev. Phys. Chem., 35, 357 (1984).
13. Christiansen, P. A., Ermler, W. C, and Pitzer, K. S., Annu. Rev. Phys. Chem., 36, 407 (1985).
14. Desclaux, J. P., Comput. Phys. Commun., 9, 31 (1975).
15. Lee, Y. S., Ermler, W. G, and Pitzer, K. S., J. Chem. Phys., 15, 5861 (1977).
16. Schwarz, W. H. E., in Relativistic Effects in Atoms, Molecules and Solids (Ed. G. Malli), p. 518, Plenum, New York, 1982; also private communications, 1982.
17. Cowan, R. D., and Griffin, D. C, J. Opt. Soc. Am., 66, 1010 (1976).
18. Davidson, E. R., Feller, D., and Phillips, P., Chem. Phys. Lett., 76, 416 (1980).
19. Foldy, L. L., and Wouthuysen, S. A., Phys. Rev., 78, 29 (1980).
20. Cohen, J. S., Wadt, W. R., and Hay, P. J., J. Chem. Phys., 71, 2955 (1979).
21. Hay, P. J., Wadt, W. P., Kahn, L. R., Raffenetti, R. C, and Phillips, D. H., J. Chem. Phys., 71, 1767 (1979).
22. Hay, P. J., and Wadt, W. R., J. Chem. Phys., 82, 270 (1985).
23. Wadt, W. R., and Hay, P. J., J. Chem. Phys., 82, 284 (1985).
24. Hay, P. J., and Wadt, W. R., J. Chem. Phys., 82, 299 (1985).
25. Morrison, J. D, and Moss, R. E., Mol. Phys., 41, 191 (1980).
26. Kuttzelnig, W., Int. J. Quantum Chem., 25, 107 (1984).
27. Desclaux, J. P., and Pyykko, P., Chem. Phys. Lett., 29, 534 (1974).
28. Kim, Y. K., Phys. Rev., 154, 17 (1967).
29. Grant, I. P., Adv. Phys., 19, 747 (1970).
30. Malli, G., Stud. Phys. Theor. Chem., 21, 199 (1982).
31. Malli, G., and Oreg, J., J. Chem. Phys., 63, 830 (1975).
32. Matsuoka, O., Suzui, N., Aoyama, T., and Malli, G., J. Chem. Phys., 73, 1320 (1980).
33. Aoyama, T., Yamakawa, H., and Matsuoka, O., J. Chem. Phys., 73,1329 (1980).
34. Lee, Y. S., and McLean, A. D., J. Chem. Phys., 76, 735 (1982).
35. McLean, A. D., and Lee, Y. S., Stud. Phys. Theor. Chem., 21, 219 (1982).
36. Breit, G., Phys. Rev., 34, 553 (1929).
37. Stevens, W. J., and Krauss, M., Chem. Phys. Lett., 86, 320 (1982).
38. Stevens, W. J., and Krauss, M., J. Chem. Phys., 76, 3834 (1982).
39. Lohr, L. L., and Pyykko, P., Chem. Phys. Lett., 62, 333 (1979).
40. Pyykko, P., and Lohr, L. L., Inorg. Chem., 20, 1950 (1981).
41. Pyykko, P., and Laaksonen, L., J. Phys., 88, 4892 (1984).
42. Case, D. A., Annu. Rev. Phys. Chem., 33, 151 (1982).
43. Case, D. A., and Lopez, J. P., J. Chem. Phys., 80, 3270 (1984).
44. Lopez, J. P., and Case, D. A., J. Chem. Phys., 81, 4554 (1984).
45. Yang, C. Y., Yu, H.-L., and Case, D. A., Chem. Phys. Lett., 81, 170 (1981).
46. Yang, C. Y, and Case, D. A., Surface Sci., 106, 523 (1981).
47. Oreg, J., and Malli, G., J. Chem. Phys., 65, 1746 (1976).
48. Oreg, J., and Malli, G., J. Chem. Phys., 65, 1755 (1976).
49. Malli, G., and Oreg, J., Chem. Phys. Lett., 69, 313 (1980).
50. Malli, G., Chem. Phys. Lett., 73, 510 (1980).
51. Phillips, J. C, and Kleinman, L., Phys. Rev., 116, 287 (1959).
52. Ermler, W. C, Lee, Y. S., Pitzer, K. S., and Winter, N. W., J. Chem. Phys., 69,976 (1978).
53. Lee, Y. S., Ermler, W. C, Pitzer, K. S., and McLean, A. D., J. Chem. Phys., 70,288 (1979).
54. Ermler, W. C, Lee, Y. S., and Pitzer, K. S., J. Chem. Phys., 70, 293 (1979).
55. Lee, Y. S., Ermler, W. C, and Pitzer, K. S., J. Chem. Phys., 73, 360 (1980).
56. Christiansen, P. A., Lee, Y. S., and Pitzer, K. S., J. Chem. Phys., 71,4445 (1979).
57. Kahn, L., Baybutt, P., and Truhlar, D. G., J. Chem. Phys., 65, 3826 (1976).
58. Hafner, P., and Schwarz, W. H. E., Chem. Phys. Lett., 65, 537 (1979).
59. Ermler, W. C, Lee, Y. S., Christiansen, P. A., and Pitzer, K. S., Chem. Phys. Lett., 81, 70 (1981).
60. Pacios, L. F., and Christiansen, P. A., J. Chem. Phys., 82, 2664 (1985).
61. Christiansen, P. A., and Ermler, W. C, to be published.
62. Hay, P. J., Wadt, W. R., and Kahn, L., J. Chem. Phys., 68, 3059 (1978).
63. Kahn, L. R., Hay, P. J., and Cowan, R. D., J. Chem. Phys., 68, 2836 (1979).
64. Hafner, P., and Schwarz, W. H. E., J. Phys. B: At. Mol. Phys., 11, 217 (1978).
65. Esser, M., Butscher, W., and Schwarz, W. H. E., Chem. Phys. Lett., 71,539 (1981).
66. Hafner, P., and Schwarz, W. H. E., Chem. Phys. Lett., 65, 537 (1979).
67. Hafner, P., Habitz, P., Ishikawa, Y., Wechsel-Trakowski, E., and Schwarz, W. H. E., Chem. Phys. Lett., 80, 311 (1981).
68. Schwarz, W. H. E., and Wallmeier, H., Mol Phys., 46, 1045 (1982).
69. Schwarz, W. H. E., and Wechsel-Trakowski, E., Chem. Phys. Lett., 85,94 (1982).
70. Mark, F., and Schwarz, W. H. E., Phys. Rev. Lett., 48, 673 (1982).
71. Mark, F., Marian, C, and Schwarz, W. H. E., Mol. Phys., 53, 535 (1984).
72. Schwarz, W. H. E., and Chu, S. Y., Mol. Phys., 50, 603 (1983).
73. Esser, M., Int. J. Quantum Chem., 26, 313 (1984).
74. Christiansen, P. A., and Pitzer, K. S., J. Chem. Phys., 73, 5160 (1980).
75. Christiansen, P. A., and Pitzer, K. S., J. Chem. Phys., 74, 1162 (1981).
76. Christiansen, P. A., and Pitzer, K. S., Chem. Phys. Lett., 85, 434 (1981).
77. Christiansen, P. A., and Pitzer, K. S., J. Chem. Phys., 73, 5148 (1980).
78. Pitzer, K. S., and Christiansen, P. A., Chem. Phys. Lett., 77, 589 (1981).
79. Christiansen, P. A., Pitzer, K. S., Lee, Y., Yates, J. H., Ermler, W. C, and Winter, N. W., J. Chem. Phys., 75, 5410 (1981).
80. Yates, J. H., Ermler, W. C, Winter, N. W., Christiansen, P. A., Lee, Y., and Pitzer, K. S., J. Chem. Phys., 79, 6145 (1983).
81. Christiansen, P. A., Balasubramanian, K., and Pitzer, K. S., J. Chem. Phys., 76, 5087 (1982).
82. Pitzer, R. M., and Winter, N. W., to be published.
83. Pitzer, K. S., Int. J. Quantum Chem., 25, 131 (1984).
84. Kahn, L., Int. J. Quantum Chem., 25, 149 (1984).
85. Ziegler, T., Snjders, J. G., and Baerends, E. J., J. Chem. Phys., 74, 1271 (1981).
86. Ross, R. B., and Ermler, W. G, J. Phys. Chem., in press.
87. McLean, A. D., J. Chem. Phvs., 79, 7 (1983).
88. Christiansen, P. A., J. Chem. Phys., 79, 2928 (1983).
89. Pitzer, K. S., and Balasubramanian, K., J. Phys. Chem., 86, 3068 (1982).
90. Bondybey, V. E., and English, J. H., J. Chem. Phys., 76,2165 (1982); ibid., 67,3405 (1977).
91. Teichman, R. A., and Nixon, E. R., J. Mol. Spectrosc., 59, 299 (1976).
92. Gingerich, K. A., Cooke, D. L., and Miller, F., J. Chem. Phys., 64, 4027 (1976).
93. Pitzer, K. S., J. Chem. Phys., 74, 3078 (1981).
94. Ackerman, M., Droward, J., Stafford, F. E., and Verhaegen, G., J. Chem. Phys., 36, 1557 (1962).
95. Sontag, H., and Weber, R., J. Mol. Spectrosc, 100, 75 (1983).
96. Pacchioni, G., Mol. Phys., 55, 211 (1985).
97. Christiansen, P. A., Chem. Phys. Lett., 109, 145 (1984).
98. Celestino, K.-C, and Ermler, W. C, J. Chem. Phys., 81, 1872 (1984).
99. Stevens, W. J., Basch, H., and Krauss, M. J., J. Chem. Phys., 81, 6026 (1984).
100. Pelissier, M., J. Chem. Phys., 79, 2099 (1983).
101. Adachi, H., Rosen, A., and Ellis, D. E., Mol. Phys., 33, 199 (1977).
102. Christiansen, P. A., and Ermler, W. C, Mol. Phys., to be published.
103. Teichtal, C, and Spiegelmann, F., J. Chem. Phys., 81, 273 (1983).
104. Flannery, M. R., McCann, K. J., and Winter, N. W., J. Phys. B: At. Mol. Phys., 14, 3789 (1981).
105. Morgan, W. L., Winter, N. W, and Kulander, K. C, J. Appl. Phys., 54, 4275 (1983).
106. Desclaux, J. P., and Pyykko, P., Chem. Phys. Lett., 39, 300 (1976).
107. Pyykko, P., and Desclaux, J. P., Nature, 266, 336 (1977).
108. Pyykko, P., and Desclaux, J. P., Chem. Phys., 34, 261 (1978).
109. Pyykko, P., and Desclaux, J. P., Chem. Phys. Lett., 50, 503 (1977).
110. Hay, P. J., Wadt, W. R., Kahn, L. R., and Bobrowicz, I. W., J. Chem. Phys., 69,984 (1978).
111. Balasubramanian, K., and Pitzer, K. S., J. Phys. Chem., 88, 1146 (1984).
112. Balasubramanian, K, and Pitzer, K. S., J. Mol. Spectrosc, 103, 105 (1984).
113. Balasubramanian, K., Chem. Phys. Lett., 114, 201 (1985).
114. Balasubramanian, K, J. Mol. Spectrosc, 115, 258 (1986).
115. Balasubramanian, K., J. Phys. Chem., 90, 1037 (1986).
116. Chapman, D. A., Balasubramanian, K., and Lin.S. H., Chem. Phys. Lett., 118,192 (1985).
117. Chapman, D. A., Balasubramanian, K., and Lin, S. H., manuscript in preparation.
118. Wang, S. W., and Pitzer, K. S., J. Chem. Phys., 79, 3851 (1983).
119. Huber, K. P., and Herzberg, G., Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules, Van Nostrand Reinhold, New York, 1979.
120. Balasubramanian, K., and Pitzer, K. S., J. Phys. Chem., 87, 4857 (1983).
121. Balasubramanian, K., and Pitzer, K. S., Chem. Phys. Lett., 100, 273 (1983).
122. Balasubramanian, K., J. Chem. Phys., in press.
123. Balasubramanian, K., J. Phys. Chem., 88, 5759 (1984).
124. Dyke, J. M., Morris, A., Ridha, A. M., and Snijders, J. G., Chem. Phys., 67, 245 (1982).
125. Balasubramanian, K., J. Chem. Phys., 82, 3741 (1985).
126. Balasubramanian, K., J. Mol. Spectrosc, 110, 339 (1985).
127. Balasubramanian, K., Chem. Phys., 95, 225 (1985).
128. Balasubramanian, K., J. Chem. Phys., 83, 2311 (1985).
129. Basch, H., and Topiol, S., J. Chem. Phys., 71, 802 (1979).
130. Laskowski, B. C, and Langhoff, S. R., Chem. Phys. Lett, 92, 49 (1982).
131. Laskowski, B. C, Langhoff, S. R., and Seighbahn, P. E., Int. J. Quantum Chem., 23, 483 (1983).
132. Laskowski, B. C, Walch, S. P., and Christiansen, P. A., J. Chem. Phys., 78, 6824 (1983).
133. Krauss, M., and Stevens, W. J., Chem. Phys. Lett., 99, 417 (1983).
134. Krauss, M., and Stevens, W. J., J. Comput. Chem., 4, 127 (1983).
135. Krauss, M., and Stevens, W. J., J. Chem. Phys., 82, 5584 (1985).
136. Balasubramanian, K., Chem. Phys. Lett., in press.
137. Wadt, W. R., J. Chem. Soc, 103, 6053 (1981).
138. Streitweiser, A., and Muller-Westerhoff, V., J. Chem. Soc, 90, 7264 (1968).
139. Hayes, R. G., and Edelstein, N., J. Am. Chem. Soc, 94, 8688 (1972).
140. Koelling, D. D., Ellis, D. E., and Bartlett, R. J., J. Chem. Phys., 65, 3331 (1976).
141. Rosen, A., Chem. Phys. Lett., 55, 311 (1978).
142. Hay, P. J., Wadt, W. R., Kahn, L. R., Raffennetti, R. C, and Phillips, D. H., J. Chem. Phys., 71, 1767 (1979).
143. Hay, P. J., J. Chem. Phys., 79, 5469 (1983).
144. Pitzer, R. M., and Winter, N. W., 5th Int. Congr. on Quantum Chemistry, Montreal, Abstract, 1985, full paper to be published.
145. Moell, J. O., and Hay, P. J., lnorg. Chem., 21, 14 (1982).
146. Hay, P. J., J. Am. Chem. Soc, 104, 7007 (1982).
147. Basch, H., and Cohen, D., J. Am. Chem. Soc, 105, 3856 (1983).
148. Collignon, G., and Schwarz, W. H. E., 5th Int. Congr. on Quantum Chemistry, Montreal, Poster, 1985.
149. Miller, K. J., Taylor, E. R., Basch, H., Krauss, M., and Stevens, W. J., J. Biomol. Struct. Dyn., 2, 1157 (1985).
150. Basch, H., Krauss, M., and Stevens, W. J., Inorg. Chem., in press.
151. Ross, R. B., Ermler, W. G, and Christiansen, P. A. submitted.
152. Ellis, D. E., and Goodman, G. L., Int. J. Quantum Chem., 25, 185 (1984).
153. Christiensen, N. E., Int. J. Quantum Chem., 25, 233 (1984).
154. Yang, C. Y., Arratia-Perez, R., and Lopez, J. P., Chem. Phys. Lett., 107,112 (1984).
155. Arratia-Perez, R., and Case, D. A., Inorg. Chem., 23, 3271 (1984).
156. Block, P., and Jansen, L., J. Chem. Phys., 82, 3322 (1985).
157. Malli, G., J. Chem. Phys., 80, 2060 (1984).
158. March, N. H., Int. J. Quantum Chem., 27, 595 (1985).
159. Matsuhita, T., Marian, C. M., Klotz, R., Hess, B. H., and Peyerimhoff, S. D., Chem. Phys., 96, 371 (1985).
160. Chandra, P., and Buenker, R. J., J. Chem. Phys., 79, 358 (1983).
161. Chandra, P., and Buenker, R. J., J. Chem. Phys., 79, 366 (1983).
162. Hess, B. A., Chandra, P., and Buenker, R. J., Chem. Phys. Lett., 119, 403 (1985).
163. Balasubramanian, K., Hariharan, P. C, Kaufman, J. J., and Koski, W. S., Chem. Phys. Lett., submitted for publication.
164. Hotoka, M., Roos, B., Balasubramanian, K., Semo, N., Sharma, R. B., and Koski, W. S., in Advances in Chemical Reaction Dynamics (Eds. P. Renczepis, and C. Capellos), Reidel, Dordrecht (in press).
165. Krauss, M., Stevens, W. J., and Basch, H., J. Comput. Chem., 4, 287 (1985).