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Effctive nonadiabatic calculations on the ground state of the HD + molecule
Author(s) -
Kozlowski Pawel M.,
Adamowicz Ludwik
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560550305
Subject(s) - wave function , ground state , gaussian , transformation (genetics) , chemistry , function (biology) , center of mass (relativistic) , potential energy , physics , quantum mechanics , classical mechanics , statistical physics , computational chemistry , energy–momentum relation , biochemistry , evolutionary biology , biology , gene
Abstract The nonadiabatic methodology, which is based on an effective elimination of the center‐of‐mass motion rather than explicit separation achieved by a coordinate transformation, is applied to the ground state of the HD + molecule. The many‐body nonadiabatic wave function is generated in terms of explicitly correlated Gaussian functions. The analytical first and second derivatives of the variational functional with respect to the Gaussian exponents are applied in conjunction with the Newton–Raphson optimization method to find the nonadiabatic energy and the ground–wave function. The numerical results are compared with conventional nonadiabatic calculations. © 1995 John Wiley & Sons, Inc.