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
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]
Systematic calculation of molecular vibrational spectra through a complete Morse expansion
A. BordoniPrimo
;N. ManiniUltimo
2007
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 costPubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.