TY - JOUR
T1 - The relativistic four-component coupled cluster method for molecules
T2 - Spectroscopic constants of SnH4
AU - Eliav, Ephraim
AU - Kaldor, Uzi
N1 - Funding Information:
We wish to thank Professor W.C. Nieuwpoort for supplying us with the MOLFDIR program, Dr. L. Viss-cher for advice on the implementation, and Dr. K.G. Dyall for sending us his basis functions. The research was supported by the US-Israel Binational Science Foundation.
PY - 1996/1/19
Y1 - 1996/1/19
N2 - The relativistic coupled cluster method is applied to SnH4. Starting from Dirac-Fock four-component spinors, correlation is incorporated at the second-order perturbation theory and coupled cluster singles and doubles levels. Eighteen electrons are correlated to include any core polarization effects. Both correlation and relativity shorten the bond length of the molecule. The two effects are of comparable magnitude. The correlated relativistic results are in good agreement with experiment: Re is 1.702 Å (experimental 1.701 Å) and ωe for the breathing (a1) mode is 2019 cm-1 (experimental 1955 cm-1).
AB - The relativistic coupled cluster method is applied to SnH4. Starting from Dirac-Fock four-component spinors, correlation is incorporated at the second-order perturbation theory and coupled cluster singles and doubles levels. Eighteen electrons are correlated to include any core polarization effects. Both correlation and relativity shorten the bond length of the molecule. The two effects are of comparable magnitude. The correlated relativistic results are in good agreement with experiment: Re is 1.702 Å (experimental 1.701 Å) and ωe for the breathing (a1) mode is 2019 cm-1 (experimental 1955 cm-1).
UR - https://www.scopus.com/pages/publications/0030593017
U2 - 10.1016/0009-2614(95)01322-9
DO - 10.1016/0009-2614(95)01322-9
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AN - SCOPUS:0030593017
SN - 0009-2614
VL - 248
SP - 405
EP - 408
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -