Using Nondirect Product Wigner D Basis Functions and the Symmetry-Adapted Lanczos Algorithm to Compute the Ro-vibrational Spectrum of CH₄-H₂O
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Authors
Wang, Xiao-Gang
Carrington, Tucker
Date
2021-03-24
Type
journal article
Language
en
Keyword
Alternative Title
Abstract
By doing calculations on the methane–water van der Waals complex, we demonstrate that highly converged energy levels and wavefunctions can be obtained using Wigner D basis functions and the Symmetry-Adapted Lanczos (SAL) method. The Wigner D basis is a nondirect product basis and, therefore, efficient when the kinetic energy operator has accessible singularities. The SAL method makes it possible to exploit symmetry to label energy levels and reduce the cost of the calculation, without explicitly using symmetry-adapted basis functions. Line strengths are computed, and new bands are identified. In particular, we find unusually strong transitions between states associated with the isomers of the global minimum and the secondary minimum.
Description
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Xiao-Gang Wang and Tucker Carrington Jr. , "Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O", J. Chem. Phys. 154, 124112 (2021) and may be found at https://doi.org/10.1063/5.0044010.
Citation
Xiao-Gang Wang and Tucker Carrington Jr. , "Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O", J. Chem. Phys. 154, 124112 (2021) https://doi.org/10.1063/5.0044010
Publisher
American Institute of Physics