Data di Pubblicazione:
2007
Citazione:
Systematic calculation of molecular vibrational spectra through a complete Morse expansion / A. Bordoni, N. Manini. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - 107:4(2007), pp. 782-797. [10.1002/qua.21189]
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 30x30 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
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Algebraic method; Anharmonicity; Morse oscillator; Vibrational spectra
Elenco autori:
A. Bordoni, N. Manini
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