On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration |
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Authors: | ON Ulenikov ES Bekhtereva OV Gromova |
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Institution: | a Department of Physics, Laboratory of Molecular Spectroscopy, Tomsk State University, Lenin av., 36 RU-634050 Tomsk, Russia b Institut Carnot de Bourgogne-UMR 5209 CNRS, Université de Bourgogne B.P. 47870, F-21078 Dijon Cedex, France |
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Abstract: | We present here an approach for determining the Hamiltonian of polyatomic molecules that allows one to successfully solve the problem of potential energy surface (PES) determination via construction and diagonalization of a Hamiltonian matrix of large dimension. In the suggested approach, the Hamiltonian is very simple and can be used both for any “normal” polyatomic molecule and for any isotopic species of a molecule. Molecules with two to four equivalent X-Y bonds are considered, and for illustration of the efficiency of the suggested approach, numerical calculations are made for the three-atomic (hydrogen sulfide) and four-atomic (formaldehyde) molecules. |
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Keywords: | Hydrogen sulfide Intramolecular potential function Force constants |
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