An efficient method for coupled rotation and torsion of oriented AXn1–BYn2 molecules with application to BF2BCl2
Abstract
A new and concise method to obtain the eigenvalues and eigenfunctions of a two-dimensional rotational–torsional Hamiltonian with correct boundary conditions is proposed for oriented AXn1-BYn2 type molecules. The corresponding eigenfunctions are not only eigenfunctions of the Hamiltonian but also common eigenfunctions of several symmetry operators. Numerical calculations for the lowest 1000 rotational–torsional eigenstates of BF2BCl2 demonstrate the advantages and applicability of our method.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (5)
Huihui Wang
State Key Laboratory for Crop Stress Resistance and High-Efficiency Production, College of Life Science, Northwest A&F University, Yangling, Shaanxi, China.
Hongjuan Yang
State Key Laboratory of Quantum Optics Technologies and Devices, Institute of Laser Spectroscopy, Shanxi University 1 , Taiyuan 030006,
Changyong Li
Lirong Wang
School of Life Science and Technology
Yonggang Yang
State Key Laboratory of Quantum Optics Technologies and Devices, Institute of Laser Spectroscopy, Shanxi University 1 , Taiyuan 030006,