The physics behind chemistry and the periodic table

Chemical Reviews

Volumn 112, Issue 1, 2012, Pages 371-384

  Pyykkö, Pekka ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS;

COMPUTATIONAL ACCURACY; MACROSCOPIC BODIES; NEUTRAL SYSTEMS; ORDERS OF MAGNITUDE; PERIODIC TABLE; QUANTUM ELECTRODYNAMICS; QUANTUM MECHANICAL; RELATIVISTIC EFFECTS;

ELECTRODYNAMICS;

EID: 80053977236     PISSN: 00092665     EISSN: 15206890     Source Type: Journal    
DOI: 10.1021/cr200042e     Document Type: Review

References (177)

1. Sidgwick, N. V. The Covalent Link in Chemistry; Cornell University Press: Ithaca, NY, 1933; p 16.
2. Pyykkö, P. Adv. Quantum Chem. 1978, 11, 353
3. Pyykkö, P.; Desclaux, J. P. Acc. Chem. Res. 1979, 12, 276
4. Pitzer, K. S. Acc. Chem. Res. 1979, 12, 271
5. Pyykkö, P. Chem. Rev. 1988, 88, 563
6. Pyykkö, P. Annu. Rev. Phys. Chem. 2012, in press.
7. Schwerdtfeger, P. J. Am. Chem. Soc. 1989, 111, 7261
8. Romaniello, P.; de Boeij, P. L. J. Chem. Phys. 2005, 122 164303
9. Romaniello, P.; de Boeij, P. L. J. Chem. Phys. 2007, 127 174111
10. Moriarty, J. A. Phys. Lett. A 1988, 131, 41
11. Ahuja, R.; Blomqvist, A.; Larsson, P.; Pyykkö, P.; Zaleski-Ejgierd, P. Phys. Rev. Lett. 2011, 106 018301
12. Schwerdtfeger, P., Ed. Relativistic Electronic Structure Theory. Part I. Fundamentals; Theoretical and Computational Chemistry, Vol. 11; Elsevier: Amsterdam, 2002; 926 pp.
13. Schwerdtfeger, P., Ed. Relativistic Electronic Structure Theory. Part 2. Applications; Theoretical and Computational Chemistry, Vol. 14; Elsevier: Amsterdam, 2004; 787 pp.
14. Hess, B. A., Ed. Relativistic Effects in Heavy-Element Chemistry and Physics; Wiley: Chichester, 2003; 307 pp.
15. Hirao, K.; Ishikawa, Y., Eds. Recent Advances in Relativistic Molecular Theory; World Scientific: Singapore, 2004; 327 pp.
16. Dyall, K. G.; Faegri, K., Jr. Introduction to Relativistic Quantum Chemistry; Oxford University Press: Oxford, 2007; 544 pp.
17. Grant, I. P. Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation; Springer: New York, 2007; 797 pp.
18. Reiher, M.; Wolf, A. Relativistic Quantum Chemistry. The Fundamental Theory of Molecular Science; Wiley-VCH: Weinheim, 2009; 669 pp.
19. Barysz, M.; Ishikawa, Y., Eds. Relativistic Methods for Chemists; Springer: London, 2010.
20. Pyykkö, P.; Dyall, K. G.; Császár, A. G.; Tarczay, G.; Polyansky, O. L.; Tennyson, J. Phys. Rev. A 2001, 63 024502
21. Pyykkö, P.; Tokman, M.; Labzowsky, L. N. Phys. Rev. A 1998, 57, R689
22. Labzowsky, L.; Goidenko, I.; Tokman, M.; Pyykkö, P. Phys. Rev. A 1999, 59, 2707
23. Thierfelder, C.; Schwerdtfeger, P. Phys. Rev. A 2010, 82 062503
24. Quack, M.; Stohner, J.; Willeke, M. Annu. Rev. Phys. Chem. 2008, 59, 741
25. Schwerdtfeger, P. The search for parity violation in chiral molecules. Computational Spectroscopy Methods, Experiments and Applications; Wiley: Weinheim, 2010; p 201.
26. Mohr, P. J.; Taylor, B. N.; Newell, D. B. Rev. Mod. Phys. 2008, 80, 633
27. Huang, K.-N.; Kim, Y.-K.; Cheng, K. T.; Desclaux, J. P. Phys. Rev. Lett. 1982, 48, 1245
28. Kim, Y.-K.; Parente, F.; Marques, J. P.; Indelicato, P.; Desclaux, J. P. Phys. Rev. A 1998, 58, 1885
29. Lindgren, I. Relativistic Many-Body Theory. A New Field-Theoretical Approach; Springer: New York, 2011; 365 pp.
30. Araki, H. Prog. Theor. Phys. 1957, 17, 619
31. Sucher, J. Phys. Rev. 1958, 109, 1010
32. Lindgren, I.; Salomonson, S.; Ösén, B. Phys. Rep. 2004, 389, 161
33. Gorceix, O.; Indelicato, P.; Desclaux, J. P. J. Phys. B: At. Mol. Phys. 1987, 20, 639
34. Eliav, E.; Kaldor, U.; Ishikawa, Y. Phys. Rev. A 1994, 49, 1724
35. Landau, A.; Eliav, E.; Ishikawa, Y.; Kaldor, U. J. Chem. Phys. 2004, 121, 6634
36. Parsegian, V. A. Van der Waals Forces; Cambridge University Press: Cambridge, U.K., 2006; 380 pp.
37. Dzuba, V. A.; Flambaum, V. V.; Sushkov, O. P. J. Phys. B 1983, 16, 715
38. The Cs 6s Lamb shift is reported in Preprint 82-127, Institute of Nuclear Physics, Novosibirsk.
39. Dzuba, V. A.; Flambaum, V. V.; Sushkov, O. P. Phys. Lett. A 1983, 95, 230
40. Fermi, E.; Segrè, E. Z. Phys. 1933, 82, 729
41. Kopfermann, H. Nuclear Moments; Academic Press: New York, 1958.
42. Uehling, E. A. Phys. Rev. 1935, 48, 55
43. Serber, R. Phys. Rev. 1935, 48, 49
44. Pyykkö, P.; Zhao, L.-B. J. Phys. B 2003, 36, 1469
45. Artemyev, A. N.; Shabaev, V. M.; Yerokhin, V. A. Phys. Rev. A 1997, 56, 3529
46. Wichmann, E. H.; Kroll, N. M. Phys. Rev. 1956, 101, 843
47. Källen, G.; Sabry, A. Kong. Danske Vid. Selsk. Mat.-fys. Medd. 1955, 29, 17
48. Goidenko, I.; Labzowsky, L.; Eliav, E.; Kaldor, U.; Pyykkö, P. Phys. Rev. A 2003, 67 020102
49. Labzowsky, L. N.; Goidenko, I. A. J. Phys. B 1997, 30, 177
50. Eliav, E.; Kaldor, U.; Ishikawa, Y.; Pyykkö, P. Phys. Rev. Lett. 1996, 77, 5350
51. Goidenko, I. A. Eur. Phys. J. D 2009, 55, 35
52. Bethe, H. A. Phys. Rev. 1947, 72, 339
53. Bethe, H. A.; Salpeter, E. E. Quantum Mechanics of One- and Two-Electron Systems; Springer-Verlag: Berlin and New York, 1957.
54. Labzowsky, L. N.; Klimchitskaya, G. L.; Dmitriev, Y. Y. Relativistic Effects in the Spectra of Atomic Systems; Institute of Physics Publishing: Bristol, 1993; 340 pp.
55. Beier, T.; Mohr, P. J.; Persson, H.; Plunien, G.; Greiner, M.; Soff, G. Phys. Lett. A 1997, 236, 329
56. Mohr, P. J.; Plunien, G.; Soff, G. Phys. Rep. 1998, 293, 227
57. Eides, M. I.; Grotch, H.; Shelyuto, V. A. Phys. Rep. 2001, 342, 63
58. Shabaev, V. M.; Andreev, O. V.; Artemyev, A. N.; Baturin, S. S.; Elizarov, A. A.; Kozhedub, Y. S.; Oreshkina, N. S.; Tupitsyn, I. I.; Yerokhin, V. A.; Zherebtsov, O. M. Int. J. Mass Spectrom. 2006, 251, 109
59. Indelicato, P.; Mohr, P. J. Phys. Rev. A 2001, 63 052507
60. Yerokhin, V. A.; Indelicato, P.; Shabaev, V. M. Phys. Rev. A 2005, 71 040101
61. Yerokhin, V. A.; Indelicato, P.; Shabaev, V. M. Phys. Rev. Lett. 2006, 97 253004
62. Kozhedub, Y. S.; Andreev, O. V.; Shabaev, V. M.; Tupitsyn, I. I.; Brandau, C.; Kozhuharov, C.; Plunien, G.; Stöhlker, G. Phys. Rev. A 2008, 77 032501
63. Beiersdorfer, P.; Chen, H.; Thorn, D. B.; Träbert, E. Phys. Rev. Lett. 2005, 95 233003
64. Andreev, O. Yu.; Labzowsky, L. N.; Plunien, G.; Soff, G. Phys. Rev. A 2001, 64 042513
65. Yerokhin, V. A.; Artemyev, A. N.; Shabaev, V. M.; Sysak, M. M.; Zherebtsov, O. M.; Soff, G. Phys. Rev. Lett. 2000, 85, 4699
66. Yan, Z.-C.; Drake, G. W. F. Phys. Rev. Lett. 1998, 81, 774
67. Puchalski, M.; Pachucki, K. Phys. Rev. A 2008, 78 052511
68. Pachucki, K.; Komasa, J. J. Chem. Phys. 2006, 125 204304
69. Welton, T. A. Phys. Rev. 1948, 74, 1157
70. Indelicato, P.; Desclaux, J. P. Phys. Rev. A 1990, 42, 5139
71. Feldman, G.; Fulton, T. Ann. Phys. (New York) 1988, 184, 231
72. Blundell, S. A. Phys. Rev. A 1993, 47, 1790
73. Blundell, S. A.; Cheng, K. T.; Sapirstein, J. Phys. Rev. A 1997, 55, 1857
74. Dupont-Roc, J.; Fabre, C.; Cohen-Tannoudji, C. J. Phys. B 1978, 11, 563
75. Bjorken, J. D.; Drell, S. D. Relativistic Quantum Mechanics; McGraw-Hill: New York, 1964; Chapter 4.4.
76. Polyansky, O. L.; Császár, A. G.; Shirin, S. V.; Zobov, N. F.; Barletta, P.; Tennyson, J.; Schwenke, D. W.; Knowles, P. J. Science 2003, 299, 539
77. Kahn, K.; Kirtman, B.; Noga, J.; Ten-No, S. J. Chem. Phys. 2010, 133 074106
78. Császár, A. G.; Mátyus, E.; Szidarovszky, T.; Lodi, L.; Zobov, N. F.; Shirin, S. V.; Polyansky, O. L.; Tennyson, J. J. Quant. Spectrosc. Radiat. Transfer 2010, 111, 1043
79. Klopper, W.; Samson, C. C. M.; Tarczay, G.; Császár, A. G. J. Comput. Chem. 2001, 22, 1306
80. Dyall, K. G.; Bauschlicher, C. W., Jr.; Schwenke, D. W.; Pyykkö, P. Chem. Phys. Lett. 2001, 348, 497
81. Tarczay, G.; Császár, A. G.; Polyansky, O. L.; Tennyson, J. J. Chem. Phys. 2001, 115, 1229
82. Barletta, P.; Császár, A. G.; Quiney, H. M.; Tennyson, J. Chem. Phys. Lett. 2002, 361, 121
83. Klopper, W.; Noga, J. ChemPhysChem 2003, 4, 32
84. Kutzelnigg, W.; Jaquet, R. Philos. Trans. R. Soc., A 2006, 364, 2855
85. Furtenbacher, T.; Czako, G.; Sutcliffe, B. T.; Csaszar, A. G.; Szalay, V. J. Mol. Struct. 2006, 780-781, 283
86. Tarczay, G.; Császár, A. G.; Klopper, W.; Quiney, H. M. Mol. Phys. 2001, 99, 1769
87. Helgaker, T.; Klopper, W.; Tew, D. P. Mol. Phys. 2008, 106, 2107
88. Lodi, L.; Tennyson, J. J. Phys. B 2010, 43 133001
89. Johnson, W. R.; Soff, G. At. Data Nucl. Data Tables 1985, 33, 405
90. Pais, A. Verh. - K. Ned. Akad. Wet., Afd. Natuurkd., Eerste Reeks 1947, 19, 1 see p. 88 for a modified e-p potential
91. Fricke, B. Lett. Nuovo Cimento 1971, 2, 293
92. Pak, M. V.; Tulub, A. V.; Brattsev, V. F. Opt. Spektrosk. 1996, 80, 570
93. Engl. transl. Opt. Spectrosc. 1996, 80, 507.
94. Tulub, A. V.; Pak, M. V.; Brattsev, V. F. Opt. Spektrosk. 1997, 82, 533
95. Engl. transl. Opt. Spectrosc. 1997, 82, 491.
96. Boucard, S.; Indelicato, P. Eur. Phys. J. D 2000, 8, 59
97. Yerokhin, V. A.; Shabaev, V. M. Phys. Rev. A 2001, 64 012506
98. Flambaum, V. V.; Ginges, J. S. M. Phys. Rev. A 2005, 72 052115
99. Berestetskii, V. B.; Lifshitz, E. M.; Pitaevskii, L. P. Quantum Electrodynamics, 2 nd ed.; Butterworth-Heinemann: Oxford, 1982; Vol. 4, p 541, eq 122.1.
100. Dyall, K. G.; Grant, I. P.; Johnson, C. T.; Parpia, F. A.; Plummer, E. P. Comput. Phys. Commun. 1989, 55, 425
101. Dinh, T. H.; Dzuba, V. A.; Flambaum, V. V. Phys. Rev. A 2009, 80 044502
102. Yerokhin, V. A.; Jentschura, U. D. Phys. Rev. A 2010, 81 012502
103. Sapirstein, J.; Cheng, K. T. Phys. Rev. A 2006, 74 042513
104. Indelicato, P.; Santos, J. P.; Boucard, S.; Desclaux, J.-P. Eur. Phys. J. D 2007, 45, 155
105. Chung, K. T.; Zhu, X.-W.; Wang, Z.-W. Phys. Rev. A 1993, 47, 1740
106. Stanke, M.; Kedziera, D.; Bubin, S.; Adamowicz, L. Phys. Rev. Lett. 2007, 99 043001
107. Bubin, S.; Komasa, J.; Stanke, M.; Adamowicz, L. J. Chem. Phys. 2010, 132 114109
108. Pachucki, K.; Sapirstein, J. Phys. Rev. A 2000, 63 012504
109. Ach, G.; Jeziorski, B.; Szalewicz, K. Phys. Rev. Lett. 2004, 92 233001
110. Eliav, E.; Vilkas, M. J.; Ishikawa, Y.; Kaldor, U. Chem. Phys. 2005, 311, 163
111. Dinh, T. H.; Dzuba, V. A.; Flambaum, V. V.; Ginges, J. S. M. Phys. Rev. A 2008, 78 022507
112. Sapirstein, J.; Cheng, K. T. Phys. Rev. A 2002, 66 042501
113. Pachucki, K.; Komasa, J. Phys. Rev. Lett. 2004, 92 213001
114. Sapirstein, J.; Cheng, K. T. Phys. Rev. A 2003, 67 022512
115. Gaston, N.; Schwerdtfeger, P.; Nazarewicz, W. Phys. Rev. A 2002, 66 062505
116. Lindgren, I.; Salomonson, S.; Hedendahl, D. Can. J. Phys. 2005, 83, 183
117. Lindgren, I.; Salomonson, S.; Hedendahl, D. Can. J. Phys. 2005, 83, 395
118. Lindgren, I.; Salomonson, S.; Hedendahl, D. Phys. Rev. A 2006, 73 062502
119. Lindgren, I.; Salomonson, S.; Hedendahl, D. Int. J. Quantum Chem. 2008, 108, 2272
120. Piszczatowski, K.; Ach, G.; Przybytek, M.; Komasa, J.; Pachucki, K.; Jeziorski, B. J. Chem. Theory Comput. 2009, 5, 3039
121. Liu, J. J.; Sprecher, D.; Jungen, C.; Ubachs, W.; Merkt, F. J. Chem. Phys. 2010, 132 154301
122. Sprecher, D.; Liu, J. J.; Jungen, C.; Ubachs, W.; Merkt, F. J. Chem. Phys. 2010, 133 111102
123. Pachucki, K.; Komasa, J. Phys. Chem. Chem. Phys. 2010, 12, 9188
124. Korobov, V. I. Phys. Rev. A 2007, 74 052506
125. Korobov, V. I.; Hilico, L.; Karr, J.-Ph. Phys. Rev. A 2006, 74 040502
126. Korobov, V. I. Phys. Rev. A 2008, 77 022509
127. Korobov, V. I.; Hilico, L.; Karr, J.-Ph. Phys. Rev. A 2009, 79 012501
128. Bubin, S.; Stanke, M.; Adamowicz, L. Chem. Phys. Lett. 2010, 500, 229-231
129. Przybytek, M.; Cencek, W.; Komasa, J.; ch, G.; Jeziorski, B.; Szalewicz, K. Phys. Rev. Lett. 2010, 104 183003
130. Ladik, J. J. Chem. Phys. 1965, 42, 3340
131. Zhang, Y. P.; Cheng, C. H.; Kim, J. T.; Stanojevic, J.; Eyler, E. E. Phys. Rev. Lett. 2004, 92 203003
132. Liu, J. J.; Salumbides, E. J.; Hollenstein, U.; Koelemeij, J. C. J.; Eikema, K. S. E.; Ubachs, W.; Merkt, F. J. Chem. Phys. 2009, 130 174306
133. Stanke, M.; Bubin, S.; Molski, M.; Adamowicz, L. Phys. Rev. A 2009, 79 032507
134. Bubin, S.; Stanke, M.; Molski, M.; Adamowicz, L. Chem. Phys. Lett. 2010, 494, 21
135. Stanke, M.; Kedziera, D.; Bubin, S.; Adamowicz, L. Phys. Rev. A 2008, 77 022506
136. Pachucki, K. Phys. Rev. A 2010, 81 032505
137. Fricke, B.; Greiner, W.; Waber, J. T. Theor. Chim. Acta 1971, 21, 235
138. Andrae, D. Phys. Rep. 2000, 336, 413
139. Andrae, D. Nuclear charge density distributions in quantum chemistry. Relativistic Electronic Structure Theory. Part I. Fundamentals; Amsterdam, 2002; p 203.
140. Labzowsky, L.; Goidenko, I.; Gorshtein, M.; Soff, G.; Pyykkö, P. J. Phys. B 1997, 30, 1427
141. Labzowsky, L.; Nefiodov, A.; Plunien, G.; Soff, G.; Pyykkö, P. Phys. Rev. A 1997, 56, 4508
142. Borie, E. Phys. Rev. A 1983, 28, 555
143. Veitia, A.; Pachucki, K. Phys. Rev. A 2004, 69 042501
144. Stanke, M.; Kedziera, D.; Molski, M.; Bubin, S.; Barysz, M.; Adamowicz, L. Phys. Rev. Lett. 2006, 96 233002
145. Stanke, M.; Kedziera, D.; Bubin, S.; Molski, M.; Adamowicz, L. J. Chem. Phys. 2008, 128 114313
146. Schwinger, J. Phys. Rev. 1949, 76, 790
147. Karplus, R.; Kroll, N. M. Phys. Rev. 1950, 77, 536
148. Gabrielse, G.; Hanneke, D.; Kinoshita, T.; Nio, M.; Odom, B. Phys. Rev. Lett. 2006, 97 030802
149. Sapirstein, J. R. Recent and future progress in quantum electrodynamics. Atomic Theory Workshop on Relativistic and QED Effects in Heavy Atoms, New York, 1985; p 100.
150. Sunnergren, P.; Persson, H.; Salomonson, S.; Schneider, S. M.; Lindgren, I.; Soff, G. Phys. Rev. A 1998, 58, 1055
151. Aucar, G. A.; Romero, R. H.; Maldonado, A. F. Int. Rev. Phys. Chem. 2010, 83, 1
152. Autschbach, J.; Ziegler, T. Relativistic computation of NMR shieldings and spin-spin coupling constants. Encyclopedia of Nuclear Magnetic Resonance. Vol. 9: Advances in NMR; Wiley: Chichester, 2003; p 306.
153. Autschbach, J.; Ziegler, T. Coord. Chem. Rev. 2003, 238/239, 83
154. Autschbach, J.; Ziegler, T. Relativistic calculations of spin-spin coupling constants of heavy nuclei. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 249.
155. Autschbach, J. Calculation of heavy-nucleus chemical shifts. Relativistic all-electron methods. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 227.
156. Autschbach, J. Struct. Bonding (Berlin) 2004, 112, 1
157. Kutzelnigg, W. Fundamentals of nonrelativistic and relativistic theory of NMR and EPR parameters. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 43.
158. Kutzelnigg, W.; Liu, W.-J. J. Chem. Phys. 2009, 131 044129
159. Vaara, J.; Manninen, P.; Lantto, P. Perturbational and ECP calculation of relativistic effects in NMR shielding and spin-spin coupling. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 209.
160. Manninen, P.; Ruud, K.; Lantto, P.; Vaara, J. J. Chem. Phys. 2005, 122 114107
161. Erratum 2006, 124, 149901
162. Casimir, H. B. G.; Polder, D. Phys. Rev. 1948, 73, 360
163. Pyykkö, P. Phys. Chem. Chem. Phys. 2011, 13, 161
164. old.iupac.org/reports/periodic-table; Downloaded 20 August 2010.
165. Gordon, W. Z. Phys. 1928, 48, 11
166. See Grant,(17) p 274, section 5.4.3.
167. See Greiner,(170) pp 179, 198-200.
168. Greiner, W. Relativistic Quantum Mechanics. Wave Equations; Springer-Verlag: Berlin, 1990; section 9.7, p 183.
169. See Grant,(17) p 270.
170. Reinhardt, J.; Greiner, W. Rep. Prog. Phys. 1977, 40, 219
171. Rafelski, J.; Fulcher, L. P.; Klein, A. Phys. Rep. 1978, 38, 227
172. Wang, S.-G.; Schwarz, W. H. E. Angew. Chem., Int. Ed. 2009, 48, 3404
173. Kaupp, M. J. Comput. Chem. 2007, 28, 320
174. Pyykkö, P. J. Chem. Res. (S) 1979, 1979, 380
175. Bagus, P. S.; Lee, Y. S.; Pitzer, K. S. Chem. Phys. Lett. 1975, 33, 408
176. Desclaux, J. P.; Pyykkö, P. Chem. Phys. Lett. 1976, 39, 300
177. Makhyoun, M. A. J. Chim. Phys. 1988, 85, 917