Systematic calculation of molecular vibrational spectra through a complete Morse expansion |
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Authors: | Andrea Bordoni Nicola Manini |
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Affiliation: | 1. Dipartimento di Fisica, Università di Milano, Via Celoria 16, 20133 Milano, ItalyDipartimento di Fisica, Università di Milano, Via Celoria 16, 20133 Milano, Italy;2. Dipartimento di Fisica, Università di Milano, Via Celoria 16, 20133 Milano, Italy |
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Abstract: | We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential of diatomic molecules: as typical examples, we apply this method to the standard Lennard‐Jones oscillator, and to the ab initio potential of the H2 molecule. Global cm?1 accuracy is exhibited through the H2 spectrum, obtained through the diagonalization of a 30 × 30 matrix. This theory is at the root of a new method to obtain globally accurate vibrational spectral data in the context of the multi‐dimensional potential of polyatomic molecules, at an affordable computational cost. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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Keywords: | vibrational spectra algebraic method Morse oscillator anharmonicity |
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