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An efficient method for coupled rotation and torsion of oriented AXn1-BYn2 molecules with application to BF2BCl2
Huihui Wang1, Hongjuan Yang1, Changyong Li1,2
1State Key Laboratory of Quantum Optics Technologies and Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China.
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.
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