Anatomy of relativistic energy corrections in light molecular systems

Molecular Physics

Volumn 99, Issue 21, 2001, Pages 1769-1794

  Tarczay, György ^a   Császár, Attila G ^a   Klopper, Wim ^a   Quiney, Harry M ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; ELECTRONIC STRUCTURE; GROUND STATE; HAMILTONIANS; IONIZATION; POTENTIAL ENERGY;

DIAGONAL BORN-OPPENHEIMER CORRECTION; DIRAC-COULOMB HAMILTONIAN; ELECTRONIC ENERGIES; POTENTIAL ENERGY HYPERSURFACES; QUANTUM CHEMICAL TREATMENTS; RELATIVISTIC ENERGY CORRECTIONS;

MOLECULAR PHYSICS;

EID: 0035841892     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970110073907     Document Type: Article

References (151)

1. Pyykkö, P., 1978, Adv. Quantum. Chem., 11, 353.
2. Pyykkö, P., 1986, Relativistic Theory of Atoms and Molecules, A Bibliography 1916-1985 (Berlin: Springer-Verlag)
3. Pyykkö, P., 1993, Relativistic Theory of Atoms and Molecules, II, A Bibliography 1986-1992 (Berlin: Springer-Verlag)
4. Pyykkö, P., 2000, Relativistic Theory of Atoms and Molecules, III, A Bibliography 1993-1999 (Berlin: Springer-Verlag)
5. Pyykkö, P., electronic bibliography available at http://www.csc.fi/ul/rtam
6. Balasubramanian, K., 1989, Chem. Rev., 89, 1801
7. Balasubramanian, K., 1990, Chem. Rev., 90, 93.
8. Balasubramanian, K., 1997, Relativistic Effects in Chemistry, Parts A and B (New York: Wiley).
9. Desclaux, J.-P., and Pyykkö, P., 1974, Chem. Phys. Lett., 29, 534.
10. Malli, G., and Oreg, J., 1975, J. chem. Phys., 63, 830.
11. Lee, Y. S., Ermler, W. C., and Pitzer, K. S., 1977, J. chem. Phys., 67, 5861.
12. Pyykkö, P., 1988, Chem. Rev., 88, 563.
13. Grant, I. P., and Quiney, H. M., 1987, Adv. at. molec. Phys., 23, 37.
14. Bethe, H. A., and Salpeter, E. E., 1957, Quantum Mechanics of One- and Two-Electron Atoms (Berlin: Springer-Verlag).
15. Tarczay, G., Császár, A. G., Klopper, W., Szalay, V., Allen, W. D., and Schaefer, III, H. F., 1999, J. chem. Phys., 101, 11971.
16. Tarczay, G., Császár, A. G., Leininger, M. L., and Klopper, W., 2000, Chem. Phys. Lett., 322, 119.
17. Klopper, W., Bak, K. L., Jørgensen, P., Olsen, J., and Helgaker, T., 1999, J. Phys. B, 32, R103.
18. Császár, A. G., Allen, W. D., and Schaefer III, H. F., 1998, J. chem. Phys., 108, 9751
19. Aarset, K., Császár, A. G., Sibert, E. L., Allen, W. D., Schaefer III, H. F., Klopper, W., and Noga, J., 2000, J. chem. Phys., 112, 4053.
20. Polyansky, O. L., Prosmiti, R., Klopper, W., and Tennyson, J., 2000, Molec. Phys., 98, 261.
21. Császár, A. G., Allen, W. D., Yamaguchi, Y., and Schaefer III, H. F., 2000, Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (New York: Wiley).
22. Partridge, H., and Schwenke, D. W., 1998, J. chem. Phys., 106, 4618.
23. Császár, A. G., Tarczay, G., Leininger, M. L., Polyansky, O. L., Tennyson, J., and Allen, W. D., 2001, Spectroscopy from Space, edited by J. Demaison and K. Sarka (Dordrecht: Kluwer).
24. Tarczay, G., Császár, A. G., Polyansky, O. L., and Tennyson, J., 2001, J. chem. Phys., 115, 1229.
25. Schwenke, D. W., 2001, J. chem. Phys., 112, 1693
26. Schwenke, D. W., J. phys. Chem. A, 105, 2352.
27. Sellers, H., and Pulay, P., 1984, Chem. Phys. Lett., 103, 463.
28. Yamaguchi, Y., Handy, N. C., and Schaefer III, H. F., 1986, J. chem. Phys., 84, 4481.
29. Handy, N. C., and Lee, A. M., 1996, Chem. Phys. Lett., 252, 425.
30. Kutzelnigg, W., 1997, Molec. Phys., 90, 909.
31. Luke, S. L., Hunter, G., McEachran, R. B., and Cohen, M., 1969, J. chem. Phys., 50, 1644.
32. Eliav (Ilyabaev), E., Kaldor, U., and Ishikawa, Y., 1994, Chem. Phys. Lett., 222, 82.
33. Franke, R., and Kutzelnigg, W., 1992, Chem. Phys. Lett., 199, 561.
34. Cencek, W., Rychlewski, J., Jaquet, R., and Kutzelnigg, W., 1998, J. chem. Phys., 108, 2831.
35. Davidson, E. R., Feller, D., and Phillips, P., 1980, Chem. Phys. Lett., 76, 416.
36. Thakkar, A. J., 1986, J. chem. Phys., 85, 4509.
37. Martin, R. L., 1983, J. chem. Phys., 78, 5840.
38. Katriel, J., Feller, D., and Davidson, E. R., 1984, Intl J. Quantum Chem., 26, 489.
39. Phillips, P., and Davidson, E. R., 1981, Chem. Phys. Lett., 78, 230.
40. Davidson, E. R., Ishikawa, Y., and Malli, G. L., 1981, Chem. Phys. Lett., 84, 226.
41. Müller, H., Franke, R., Vogtner, S., Jaquet, R., and Kutzelnigg, W., 1998, Theoret. Chem. Accounts, 100, 85.
42. Császár, A. G., Kain, J. S., Polyansky, O. L., Zobov, N. F., and Tennyson, J., 1998, Chem. Phys. Lett., 293, 317
43. Császár, A. G., Kain, J. S., Polyansky, O. L., Zobov, N. F., and Tennyson, J., 1999, Chem. Phys. Lett., 312, 613.
44. Martin, J. M. L., and De Oliveira, G., 1999, J. chem. Phys., 111, 1843.
45. Curtiss, L. A., Raghavachari, K., Redfern, P. C., Rassolov, V., and Pople, J. A., 1999, J. chem. Phys., 109, 7764.
46. Martin, J. M. L., Sundermann, A., Fast, P. L., and Truhlar, D. G., 2000, J. chem. Phys., 113, 1348.
47. Drake, G. W. F., 1982, Adv. at. molec. Phys., 18, 399
48. Mohr, P. J., 1993, Physica Scripta, 46, 44
49. Mohr, P. J., Plunien, G., and Soff, G., 1998, Phys. Rep., 293, 227.
50. Bjorken, J. D., and Drell, S. D., 1964, Relativistic Quantum Mechanics (New York: McGraw-Hill) chap. 4.
51. Pyykkö, P., Dyall, K. G., Császár, A. G., Tarczay, G., Polyansky, O. L., and Tennyson, J., 2001, Phys. Rev. A, 63, 024502.
52. Breit, G., 1928, Nature, 122, 649
53. Breit, G., 1932, Phys. Rev., 39, 616.
54. Kutzelnigg, W., 1987, Physica Scripta, 36, 416.
55. Grant, I. P., 1961, Proc. R. Soc, Lond. A, 262, 555.
56. Grant, I. P., 1970, Adv. Phys., 19, 747.
57. Mayer, D. F., 1957, Proc. R. Soc. Lond. A, 241, 93.
58. Desclaux, J. P., 1975, Comput. Phys. Commun., 9, 31.
59. Rosen, A., and Ellis, D. E., 1975, J. chem. Phys., 62, 3039.
60. Bastug, T., Heinemann, D., Sepp, W. D., Kolb, D., and Fricke, B., 1993, Chem. Phys. Lett., 211, 119.
61. Liu, W., Dolg, M., and Li, L., 1998, J. chem. Phys., 108, 2886.
62. Collins, C. L., Dyall, K. G., and Schafer III, H. F., 1995, J. chem. Phys., 102, 2024.
63. Visscher, L., Saue, T., Nieuwpoort, W. C., Faegri Jr, K, and Gropen, O., 1993, J. chem. Phys., 99, 6704.
64. Visscher, L., Lee, T. J., and Dyall, K. G., 1996, J. chem. Phys., 105, 8769.
65. Field, R. W., 1982, Ber. BunsenGes. phys. Chem., 86, 771.
66. Carette, P., and Hocquet, A., 1988, J. Spectrosc., 131, 301.
67. Culberson, J. C., Knappe, P., Rösch, N., and Zerner, M. C., 1987, Theoret. Chim. Acta, 71, 21.
68. Pyykkö, P., and Lohr Jr, L. L., 1981, Inorg. Chem., 20, 1950.
69. Kotzian, M., and Rösch, N., 1991, J. molec. Spectrosc., 147, 346
70. Kotzian, M., Rösch, N., and Zerner, M. C., 1992, Theoret. Chim. Acta, 81, 201.
71. Kutzelnigg, W., 1984, Intl J. Quantum Chem., 25, 107.
72. Schwarz, W. H. E., and Wallmeier, H., 1982, Molec. Phys., 46, 1015.
73. Brown, G. E., and Ravenhall, D. G., 1951, Proc. R. Soc. Lond. A, 208, 552.
74. Sucher, J., 1980, Phys. Rev. A, 22, 348.
75. Sucher, J., 1984, Intl J. Quantum Chem., 25, 3.
76. Foldy, L. L., and Wouthuysen, S. A., 1950, Phys. Rev., 78, 29.
77. Cowan, R. D., and Griffin, D. C., 1976, J. opt. Soc. Amer., 66, 1010.
78. Kellö, V., and Sadlej, A. J., 1990, J. chem. Phys., 93, 8122.
79. Sadlej, A. J., 1991, J. chem. Phys., 95, 2614
80. Sadlej, A. J., and Urban, M., 1991, Chem. Phys. Lett., 176, 293
81. Sadlej, A. J., Urban, M., and Gropen, O., 1991, Phys. Rev. A, 44, 5547.
82. Kutzelnigg, W., 1989, Z. Phys. D, 11, 15.
83. Kutzelnigg, W., 1990, Z. Phys. D, 15, 27.
84. Franke, R., and Kutzelnigg, W., 1992, Chem. Phys. Lett., 199, 561.
85. Kutzelnigg, W., Ottschofski, E., and Franke, R., 1995, J. chem. Phys., 102, 1740.
86. Ottschofski, E., and Kutzelnigg, W., 1995, J. chem. Phys., 102, 1752.
87. Kutzelnigg, W., 1996, Phys. Rev. A, 54, 1183.
88. Sewell, G. L., 1949, Proc. Cambridge phil. Soc., 45, 631.
89. Gesztesy, F., Grosse, H., and Thaller, B., 1982, Phys. Lett. B, 116, 155
90. Gesztesy, F., Grosse, H., and Thaller, B., 1984, Ann. Inst. Henri Poincaré, 40, 159
91. Gesztesy, F., Grosse, H., and Thaller, B., Phys. Rev. D, 30, 2189
92. Gesztesy, F., Grosse, H., and Thaller, B., 1985, Adp. appl. Math., 6, 159
93. Gesztesy, F., Thaller, B., and Grosse, H., 1983, Phys. Rev. Lett., 50, 625.
94. Rutkowski, A., 1986, J. Phys. B, 19, 149, 3431, 3443.
95. Chang, Ch., Pélissier, M., and Durand, Ph., 1986, Physica Scripta, 34, 394
96. Durand, P., 1986, C. R. Acad. Sci. Paris, 2, 119.
97. Douglas, M., and Kroll, N. M., 1974, Ann. Phys., 82, 89.
98. Hess, B. A., 1985, Phys. Rev. A, 32, 756
99. Hess, B. A., 1986, Phys. Rev. A, 33, 3742
100. Jansen, G., and Hess, B. A., 1989, Phys. Rev. A, 39, 6016.
101. Reiher, M., and Hess, B. A., 2000, Modern Methods and Algorithms of Quantum Chemistry (John von Neumann Institute for Computing) p. 451.
102. Barysz, M., 2001, J. chem. Phys., 114, 9315.
103. Sadlej, A. J., and Snijders, J. G., 1994, Chem. Phys. Lett., 229, 435
104. Sadlej, A. J., Snijders, J. G., Van Lenthe, E., and Baerends, E. J., 1995, J. chem. Phys., 102, 1758.
105. Dyall, K. G., and Van Lenthe, E., 1999, J. chem. Phys., 111, 1366.
106. Valeev, E. V., Allen, W. D., Schaefer III, H. F., and Császár, A. G., 2001, J. chem. Phys., 117, 2875.
107. Klopper, W., Samson, C. C. M., Tarczay, G., and Császár, A. G., 2001, J. comput. Chem., 22, 1306.
108. Jensen, F., 1999, Introduction to Computational Chemistry (New York: Wiley).
109. Van Mourik, T., Harris, G. J., Polyansky, O. L., Tennyson, J., Császár, A. G., and Knowles, P. J., 2001, J. chem. Phys., 115, 3706.
110. Yamada, K., 1980, J. molec. Spectrosc., 79, 323.
111. Pearson, E. F., Creswell, R. A., Winnewisser, M., and Winnewisser, G., 1976, Z. Naturforsch., 31a, 1395.
112. Watson, J. K. G., 1973, J. molec. Spectrosc., 48, 479.
113. Creswell, R. A., and Robiette, A. G., 1978, Molec. Phys., 36, 869.
114. Hoy, A. R., and Bunker, P. R., 1979, J. molec. Spectrosc., 74, 1.
115. Cook, R. L., Horani, M., and Rostas, J., 1972, Proc. R. Soc. Lond. A, 331, 109.
116. Suenram, C. A., Lovas, S. J., and Matsumura, K., 1989, Astrophys. J., 342, L103.
117. Helminger, P., DeLucia, F. C., Gordy, W., Morgan, H. W., and Staats, P. A., 1974, Phys. Rev. A, 9, 12.
118. Hirota, E., Endo, Y., Saito, S., and Duncan, J. L., 1981, J. molec. Spectrosc., 89, 285.
119. Bjarnov, E., and Hocking, W. H., 1978, Z. Naturforsch., 33a, 610.
120. Davis, R. W., Robiette, A. G., Gerry, M. C. L., Bjarnov, E., and Winnewisser, G., 1980, J. molec. Spectrosc., 81, 93.
121. Partridge, H., and Schwenke, D. W., 1997, J. chem. Phys., 106, 4618.
122. Klopper, W., and Noga, J., 1995, J. chem. Phys., 103, 6127.
123. Klopper, W., 1997, J. comput. Chem., 18, 20.
124. Stanton, J. F., Gauss, J., Watts, J. D., Lauderdale, W. J., and Bartlett, R. J., 1992, Intl J. Quantum Chem. Symp., 26, 897
125. Perera, S. A., and Bartlett, R. J., 1993, Chem. Phys. Lett., 216, 606.
126. Helgaker, T., Jensen, Aa, H. J., Jørgensen, P., Olsen, J., Ruud, K., Agren, H., Andersen, T., Bak, K. L., Bakken, V., Christiansen, O., Dahle, P., Dalskov, E. K., Enevoldsen, T., Fernandez, B., Heiberg, H., Hettema, H., Jonsson, D., Kirpekar, S., Kobayashi, R., Koch, H., Mikkelsen, K. V., Norman, P., Packer, M. J., Saue, T., Taylor, P. R., and Vahtras, O., 1997, Dalton, an ab initio electronic structure program, Release 1.0.
127. Dunning Jr., T. H., 1989, J. chem. Phys., 90, 1007
128. Woon, D. E., and Dunning Jr., T. H., 1993, J. chem. Phys., 98, 1358
129. Woon, D. E., and Dunning Jr., T. H., 1994, J. chem. Phys., 100, 2975
130. Woon, D. E., and Dunning Jr., T. H., 1995, J. chem. Phys., 103, 4572
131. Kendall, R. A., Dunning Jr, T. H., and Harrison, R. J., 1992, J. chem. Phys., 96, 6796.
132. The (aug)-cc-p(C)VXZ basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battele Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO 1830.
133. Császár, A. G., and Allen, W. D., 1996, J. chem. Phys., 104, 2746.
134. (a) Aerts, P. J. C., Visser, O., Visscher, L., Merenga, H., de Jong, W. A., and Nieuwpoort, W. C., Molfdir, University of Groningen, The Netherlands
135. (b) Visscher, L., Visser, O., Aerts, P. J. C., Merenga, H., and Nieuwpoort, W. C., 1994, Comput. Phys. Commun., 81, 120.
136. Quiney, H. M., Skaane, H., and Grant, I. P., 1998, Adv. Quantum Chem., 32, 1.
137. Grant, I. P., and Quiney, H. M., 2000, Intl J. Quantum Chem., 80, 283.
138. Relativistic Effects in Heavy Element Chemistry (REHE, a program of the European Science Foundation) Newsletter No. 13, 1995, available at http://www.chemie.uni-erlangen.de/~hess/html/esf/nl.html
139. Dyall, K. G., 1994, J. chem. Phys., 100, 2118.
140. Saue, T., Bakken, V., Enevoldsen, T., Helgaker, T., Jensen, H. J. Aa., Laerdahl, J. K., Ruud, K., Thyssen, J., and Visscher, L., 2000, Dirac, a relativistic ab initio electronic structure program, Release 3.2, available at http://dirac.chem.sdu.dk
141. Visscher, L., and Dyall, K. G., 1996, J. chem. Phys., 104, 9040.
142. Halkier, A., Helgaker, T., Klopper, W., and Olsen, J., 2000, Chem. Phys. Lett., 319, 287.
143. Van Lenthe, E., Snijders, J. G., and Baerends, E. J., 1996, J. chem. Phys., 105, 6505.
144. Quiney, H. M., Barletta, P., Tarczay, G., Császár, A. G., Polyansky, O. L., and Tennyson, J., 2001, Chem. Phys. Lett., 344, 413.
145. Quiney, H. M., Skaane, H., and Grant, I. P., 1998, Chem. Phys. Lett., 290, 473.
146. De Jong, W. A., Styszyñski, J., Visscher, L., and Nieupoort, W. C., 1998, J. chem. Phys., 108, 5177.
147. Visscher, L., Styszyñski, J., and Nieuwpoort, W. C., 1996, J. chem. Phys., 105, 1987.
148. Styszyñski, J., 2000, Chem. Phys. Lett., 317, 351.
149. Helgaker, T., Jørgensen, P., and Olsen, J., 2000, Molecular Electronic-Structure Theory (New York: Wiley) p. 71.
150. Lindgren, I., Persson, H., Salomonson, S., and Labzowsky, L., 1995, Phys. Rev. A, 51, 1167.
151. Lindgren, I., 1996, Intl J. Quantum Chem., 57, 683.