Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O

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, efficie...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 154; no. 12; pp. 124112 - 124130
Main Authors Wang, Xiao-Gang, Carrington, Tucker
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 28.03.2021
Subjects
Algorithms
Basis functions
Energy levels
Isomers
Kinetic energy
Mathematical analysis
Methane
Physics
Symmetry
Wave functions
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ISSN0021-9606
1089-7690
1089-7690
DOI10.1063/5.0044010

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Summary: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.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0044010