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Potential surfaces and spectroscopy

Abstract : Potential energy functions and molecular properties such as electric dipole moments and electronic dipole transition moments can nowadays be determined with good accuracy by the technics of quantum chemistry and can be used to calculate pure ab-initio spectra at least for small molecules. We shall survey the main technics used in these determinations and illustrate them with a few examples.
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Submitted on : Thursday, May 3, 2012 - 9:20:25 AM
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  • HAL Id : hal-00693904, version 1


Gilberte Chambaud. Potential surfaces and spectroscopy. Journal de Chimie Physique et de Physico-Chimie Biologique, EDP Sciences, 1998, 95 (8), pp.1892--1924. ⟨hal-00693904⟩



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