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Article Dans Une Revue Journal of Chemical Physics Année : 2016

Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane

Résumé

Full-dimensionality quantum calculations of acetylene–vinylidene isomerization J. 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 : CH4 , CHD3 , CH2D2 , and CH3F. Very good agreement is obtained with the results reported previously in the literature with different approaches and with experimental data.
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hal-01342966 , version 1 (04-08-2016)

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Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Zhang Donghui, David Lauvergnat, et al.. Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane. Journal of Chemical Physics, 2016, 144 (20), pp.204302. ⟨10.1063/1.4950028⟩. ⟨hal-01342966⟩
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