Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane
- State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China)
- CNRS, Laboratoire de Chimie Physique (UMR 8000), Université Paris-Sud, F-91405 Orsay (France)
- CTMM, Institut Charles Gerhardt (UMR 5253), CC 1501, Université Montpellier, F-34095 Montpellier, Cedex 05 (France)
Full quantum mechanical calculations of vibrational energies of methane and fluoromethane are carried out using a polyspherical description combining Radau and Jacobi coordinates. The Hamiltonian is built in a potential-optimized discrete variable representation, and vibrational energies are solved using an iterative eigensolver. This new approach can be applied to a large variety of molecules. In particular, we show that it is able to accurately and efficiently compute eigenstates for four different molecules : CH{sub 4}, CHD{sub 3}, CH{sub 2}D{sub 2}, and CH{sub 3}F. Very good agreement is obtained with the results reported previously in the literature with different approaches and with experimental data.
- OSTI ID:
- 22657816
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 20; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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