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Indexed by:期刊论文

Date of Publication:2017-08-05

Journal:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Included Journals:SCIE、EI、Scopus

Volume:117

Issue:15

ISSN No.:0020-7608

Key Words:Born-Oppenheimer approximation; nonadiabatic interaction; the HD+ molecule; vibrational eigenstate

Abstract:The time-independent Schrodinger equation for the HD+ molecule is solved beyond the Born-Oppenheimer (B-O) approximation. In the adiabatic representation, the wavefunction of the ground vibrational eigenstate is found to contain two parts: One is on the ground 2 Sigma(+)(g) (1s sigma(g)) state which is dominant, and the other is on the repulsive excited (2)Sigma(+)(u) (2p sigma(u)) state in the range from R = 0.0 to R = 5.0 Bohr. This is because the nonadiabatic coupling between the ground (2)Sigma(+)(g) (1s sigma(g)) and excited 2 Sigma(+)(u) (2p sigma(u)) states is strong in that region. The influences of the nonadiabatic coupling on the vibrational eigenfunctions are discussed in detail.