The “bound wavefunction” on the repulsive excited
(
) state of the HD+ molecule |
| |
| Authors: | Wei Gao Bin‐Bin Wang Xue‐Jin Hu Yong‐Chang Han |
| |
| Affiliation: | Department of Physics, Dalian University of Technology, Dalian, China |
| |
| Abstract: | The time‐independent Schrödinger 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  (  ) state which is dominant, and the other is on the repulsive excited  (  ) state in the range from R = 0.0 to R = 5.0 Bohr. This is because the nonadiabatic coupling between the ground  (  ) and excited  (  ) states is strong in that region. The influences of the nonadiabatic coupling on the vibrational eigenfunctions are discussed in detail. |
| |
| Keywords: | Born– Oppenheimer approximation nonadiabatic interaction the HD+ molecule vibrational eigenstate |
|
( 
) state which is dominant, and the other is on the repulsive excited 
( 
) state in the range from R = 0.0 to R = 5.0 Bohr. This is because the nonadiabatic coupling between the ground 
( 
) and excited 
( 
) states is strong in that region. The influences of the nonadiabatic coupling on the vibrational eigenfunctions are discussed in detail.