Summary
The Hg atom electric polarisability at MP3, MP4, QCISD or QCISD(T) level using a 20 valence-electron pseudopotential and a (9s8p7d2f)/[7s6p4d2f] basis set converges and agrees with experiment. The calculated Hg2 X 1 ΣV (R) at the same level is roughly half of experiment atR e but twice as large as the experimentalC 6 at largeR.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
Krebs B (ed) (1992) Unkonventionelle Wechselwirkungen in der Chemie metallischer Elemente. VCH, Weinheim
Li J, Pyykkö P (1992) Chem Phys Lett 197:586
Morse MD (1986) Chem Rev 86:1049
Franck J, Grotian W (1922) Z Techn Phys 3:194
van Zee RD, Blankespoor SC, Zwier TS (1988) J Chem Phys 88:4650
Zehnacker A, Duval MC, Jouvet C, Lardeux-Dedonder C, Solgadi D, Soep B, Benoist d'Azy O (1987) J Chem Phys 86:6565
Pyper NC, Grant IP, Gerber RB (1977) Chem Phys Lett 49:479
Ballone P, Galli G (1990) Phys Rev B 42:1112
Ortiz G, Ballone P (1991) Phys Rev B 43:6376
Balasubramanian K, Das KK, Liao DW (1992) Chem Phys Lett 195:487
Celestino KC, Ermler WC (1984) J Chem Phys 81:1872
Häusserman U, Dolg M, Stoll H, Preuss H, Schwerdtfeger P, Pitzer RM (1993) Mol Phys 78:1211
Frisch MJ, Trucks GW, Head-Gordon M, Gill PMW, Wong MW, Foresman JB, Johnson BG, Schlegel HB, Robb MA, Replogle ES, Gomperts R, Andres JL, Raghavachari K, Binkley JS, Gonzalez C, Martin RL, Fox DJ, Defrees DJ, Baker J, Stewart JJP, Pople JA (1992) Gaussian 92, Revision A, Gaussian Inc., Pittsburgh PA
Pople JA, Head-Gordon M, Raghavachari K (1987) J Chem Phys 87:5968
Pople JA, Head-Gordon M, Raghavachari K (1990) J Chem Phys 93:1486
Boys SF, Bernardi F (1970) Mol Phys 19:553
Tao FM, Pan YK (1992) J Phys Chem 96:5815
Wüsthoff P (1936) Ann Physik 27:312
Teachout RR, Pack RT (1971) Atomic Data 3:195
Konowalow DD, Rosenkrantz ME, Stevens WJ, Krauss M (1979) Chem Phys Lett 64:317
Desclaux JP, Laaksonen L, Pyykkö P (1981) J Phys B: At Mol Phys 14:419
Kolb D, Johnson WR, Shorer P (1982) Phys Rev A 26:19
Stevens WJ, Krauss M (1983) J Phys B: At Mol Phys 16:2921
Parpia FA, Johnson WR (1984) J Phys B: At Mol Phys 17:531
Silberbach J (1987) Chem Phys Lett 133:267
Sadlej AJ, Urban M, Gropen O (1991) Phys Rev A 44:5547
Miller TM, Bederson B (1988) Adv At Mol Phys 25:37 (see p. 40)
Lengsfield III BH, McLean AD, Yoshimine M, Liu B (1983) J Chem Phys 79:1891
Partridge H, Bauschlicher Jr CW, Pettersson LGM, McLean AD, Liu B, Yoshimine M, Komornicki A (1990) J Chem Phys 92:5377
Albinati A, Moor A, Pregosin PS, Venanzi LM (1982) J Am Chem Soc 104:7672
Tanase T, Horiuchi T, Yamamoto Y, Kobayashi K (1992) J Organomet Chem 440:1
Gade LH, Johnson BFG, Lewis J, Conole G, McPartin M (1992) J Chem Soc Dalton Trans 3249
Casimir HBG, Polder D (1948) Phys Rev 73:360
Maeder F, Kutzelnigg W (1979) Chem Phys 42:95
Cambi R, Cappelletti D, Liuti G, Pirani F (1991) J Chem Phys 95:1852
Desclaux JP (1973) At Data Nucl Data Tables 12:311
Stwalley WC, Kramer J (1968) J Chem Phys 49:5555
Moriarty JA (1988) Phys Lett A 131:41
Author information
Authors and Affiliations
Additional information
Dedicated to Inga Fischer-Hjalmars whose wit and charm made Quantum Chemistry a better place
On leave of absence from: Department of Chemistry, Peking University, Beijing 100871, People's Republic of China
Rights and permissions
About this article
Cite this article
Schwerdtfeger, P., Li, J. & Pyykkö, P. The polarisability of Hg and the ground-state interaction potential of Hg2 . Theoret. Chim. Acta 87, 313–320 (1994). https://doi.org/10.1007/BF01113387
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF01113387