Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 88, 1996 - Issue 6
86
Views
2
CrossRef citations to date
0
Altmetric
Original Articles

Accuracy of energy-adjusted quasirelativistic pseudopotentials: a calibration study of XH and X2 (X = F, Cl, Br, I, At)

Pages 1645-1655 | Received 14 Feb 1996, Accepted 07 Mar 1996, Published online: 03 Dec 2009

References

  • Huzinaga , S. , Klobukowski , M. and Sakai , Y. 1984 . J. phys. Chem. , 88 : 4880 Huzinaga, S., Seijo, L., Barandiarán, Z., and Klobukowski, M., 1987, J. chem. Phys. 86, 2132
  • Krauss , M. and Stevens , W. J. 1984 . Ann. Rev. phys. Chem. , 35 : 357 Christiansen, P. A., Ermler, W. C., and Pitzer, K. S., 1985, Ann. Rev. phys. Chem. 36, 407;Balasubramanian, K., and Pitzer, K. S., 1987, Adv. chem. Phys. 77, 287
  • Häussermann , U. , Dolg , M. , Stoll , H. , Preuss , H. , Schwerdtfeger , P. and Pitzer , R. M. 1993 . Molec. Phys. , 78 : 1211 Steinbrenner, U., Bergner, A., Dolg, M., and Stoll, H., 1994, Molec. Phys. 82, 3;Nicklass, A., and Stoll, H., 1995, Molec. Phys. 86, 317
  • Dyall , K. G. , Taylor , P. R. , Faegri , K. Jr. and Partridge , H. 1991 . J. chem. Phys. , 95 : 2583 Collins, C. L., Dyall, K. G., and Schaefer III, H. F., 1995, J. chem. Phys. 102, 2024
  • Barandiarán , Z. and Seijo , L. 1994 . J. chem. Phys. , 101 : 4049
  • Küchle , W. , Dolg , M. , Stoll , H. and Preuss , H. 1991 . Molec. Phys. , 74 : 1245
  • Bergner , A. , Dolg , M. , Küchle , W. , Stoll , H. and Preuss , H. 1993 . Molec. Phys. , 80 : 1431 Dolg, M., 1989, thesis, Universität Stuttgart
  • Douglas , M. and Kroll , N. M. 1974 . Ann. Phys. , 82 : 89
  • Hess , B. A. 1986 . Phys. Rev. A , 33 : 3742 Jansen, G., and Hess, B. A., 1989, Phys. Rev. A, 39, 6016
  • Moore , C. E. 1949 . Atomic Energy Levels , Natl Bur. Stand. Circ. 467 Vol. I , Washington, DC : US Dept of Commerce . Huber, K. P., and Herzberg, G., 1979, Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules (New York: Van Nostrand)
  • Visscher , L. and Dyall , K. G. 1996 . J. chem. Phys. , in press
  • Visscher , L. , Styszynski , J. and Nieuwpoort , W. C. 1996 . J. chem. Phys. , in press
  • Dolg , M. 1996 . J. chem. Phys. , 104 : 4061
  • Müller , W. , Flesch , J. and Meyer , W. 1984 . J. chem. Phys. , 80 : 3297 Muller, W., and Meyer, W., 1984, J. chem. Phys. 80, 3311
  • Fuentealba , P. , Preuss , H. , Stoll , H. and Szentpály , L. 1982 . Chem. Phys. Lett. , 89 : 418 V. Szentpály, L., Fuentealba, P., Preuss, H., and Stoll, H., 1982, Chem. Phys. Lett. 93, 555
  • Werner , H.-J. and Knowles , P. J. with contributions from Almlöf, J., Amos, R. D., Deegan, M. J. O., Elbert, S. T., Hampel, C., Meyer, W., Peterson, K., Pitzer, R. M., Stone, A. J., and Taylor, P. R., Molpro, a package of ab initio programs;Werner, H.-J., and Knowles, P. J., 1988, J. chem. Phys. 89, 5803;Knowles, P. J., and Werner, H.-J., 1988, Chem. Phys. Lett. 145, 514;Werner, H.-J., and Knowles, P. J., 1990, Theoret. Chim. Acta 78, 175;Hampel, C., Peterson, K., and Werner, H.-J., 1992, Chem. Phys. Lett. 190, 1.
  • Ahlrichs , R. , Blr , M. , Haser , M. , Horn , H. and Kolmel , C. 1989 . Chem. Phys. Lett. , 162 : 165 Turbomole ab initio program package;
  • Dunning , T. H. 1989 . J. chem. Phys. , 90 : 1007 Woon, D. E., and Dunning, T. H., 1994, J. chem. Phys. 100, 2975.Turbomole ab initio program package;
  • Pitzer , R. M. 1979 . Atmscf atomic program Colombus : Ohio State University .
  • Dolg , M. unpublished results
  • Dolg , M. with contributions of Esser, M., Hafner, P., Mark, F., Schwarz, W. H. E., Schwerdtfeger, P., Relmol ab initio program package;Hafner, P., and Schwarz, W. H. E., 1979, Chem. Phys. Lett. 65, 537;Esser, M., Butscher, W., and Schwarz, W. H. E., 1981, Chem. Phys. Lett. 77, 359;Esser, M., 1984, Int. J. Quantum Chem. 26, 313
  • Huzinaga , S. 1965 . J. chem. Phys. , 42 : 1293
  • Langhoff , S. R. and Davidson , E. R. 1974 . Int. J. Quantum Chem. , 8 : 61
  • Li , J. and Balasubramanian , K. 1989 . J. molec. Spectrosc. , 138 : 162
  • Teichteil , C. and Pelissier , M. 1994 . Chem. Phys. , 180 : 1
  • Danovich , D. , Hrusák , J. and Shaik , S. 1995 . Chem. Phys. Lett. , 233 : 249
  • Lee , S. Y. and Lee , Y. S. 1991 . Chem. Phys. Lett. , 187 : 302
  • Schwerdtfeger , P. , Szentpály , L. , Vogel , K. , Silberbach , H. , Stoll , H. and Preuss , H. 1986 . J. chem. Phys. , 84 : 1606
  • Seijo , L. 1995 . J. chem. Phys. , 102 : 8078
  • Grover , J. R. , Malloy , D. E. and Mitchell , J. B. A. 1982 . J. chem. Phys. , 76 : 362

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.