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The “bound wavefunction” on the repulsive excited 2 Σ u + ( 2 p σ u ) state of the HD + molecule
Author(s) -
Gao Wei,
Wang BinBin,
Hu XueJin,
Han YongChang
Publication year - 2017
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.25394
Subject(s) - excited state , eigenfunction , wave function , adiabatic process , atomic physics , ground state , adiabatic theorem , physics , bound state , schrödinger equation , vibronic coupling , bohr model , coupling (piping) , chemistry , born–oppenheimer approximation , quantum mechanics , eigenvalues and eigenvectors , molecule , mechanical engineering , engineering
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 ground2Σ g +( 1 s σ g) state which is dominant, and the other is on the repulsive excited2Σ u +( 2 p σ u) state in the range from R = 0.0 to R = 5.0 Bohr. This is because the nonadiabatic coupling between the ground2Σ g +( 1 s σ g) and excited2Σ u +( 2 p σ u) states is strong in that region. The influences of the nonadiabatic coupling on the vibrational eigenfunctions are discussed in detail.