The "bound wavefunction" on the repulsive excited 2Σu+ (2pσu) state of the HD+ molecule

作者：Gao, Wei; Wang, Bin-Bin; Hu, Xue-Jin; Han, Yong-Chang^*

来源：International Journal of Quantum Chemistry, 2017, 117(15): e25394.

DOI：10.1002/qua.25394

• Born-Oppenheimer approximation
• nonadiabatic interaction
• the HD+ molecule
• vibrational eigenstate

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.

• 出版日期2017-8-5
• 单位大连理工大学