Structure and dynamics of conformationally non-rigid molecules in excited electronic states: Ab initio calculations of the R 2CO (R=H, F, Cl)

V.A Bataev,V.I Pupyshev,I.A Godunov

doi:10.1016/s0022-2860(98)00813-8

Structure and dynamics of conformationally non-rigid molecules in excited electronic states: Ab initio calculations of the R 2CO (R=H, F, Cl)

V.A Bataev, V.I Pupyshev + Show 1 more

https://doi.org/10.1016/s0022-2860(98)00813-8

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Journal: Journal of Molecular Structure	Publication Date: May 1, 1999
Citations: 7

Affiliation: Lomonosov Moscow State University

#Molecules In Excited Electronic States #Excited Electronic States + Show 8 more

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Abstract

Potential energy surfaces of electonically excited H 2CO (S 1, T 1), F 2CO (S 1), and Cl 2CO (S 1) molecules are investigated by means of multiconfigurational ab initio approaches. The theoretical estimations of inversion barrier heights calculated by different ab initio method and the relative energies of inversion vibrational levels are compared to the experimental data.

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