The molecular Hamiltonian in internal coordinates |
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| Authors: | R. Islampour H. Ebrahimi |
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| Affiliation: | 1. Department of Chemistry , University for Teacher Education , 49 Mofateh Avenue, Tehran, Iran;2. Department of Chemistry , Islamic Azad University , North Branch, Tehran, Iran |
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| Abstract: | A systematic approach for the derivation of the exact translational–rovibronic (non-relativistic) Hamiltonian for a polyatomic molecule consisting of N nuclei and n electrons is presented. All coupling terms which contribute to the total energy are identified. The Hamiltonian is greatly simplified by taking the internal coordinates (bond lengths and bond angles) as the vibrational variables. The translational–rovibronic Hamiltonian of triatomic molecules are considered as an application for this general formulation. |
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