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Potential energy surfaces for vibrational and rotational wave packet motion in polyatomic molecular systems

Abstract : We develop analytical functional forms for the generation of full-dimensional representations of potential energy surfaces for polyatomic molecules of the type AX(1)..X-n, with one central atom A and peripheral atoms Xi, and for diatomic molecules adsorbed on surfaces. Examples are shown for NH3 and CO(ads)/Cu(100). Such forms are useful for realistic derivations of potential energy surfaces with applications on the calculation of ro-vibrational spectra and time-dependent molecular quantum dynamics. As an example, the effects of rotational motion and orientation on the vibrational wave packet dynamics of HF merged in an external electric field are discussed.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00693458
Contributor : Gilberte Chambaud <>
Submitted on : Wednesday, May 2, 2012 - 4:55:01 PM
Last modification on : Wednesday, February 26, 2020 - 7:06:08 PM

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F Cuvelier, S Herve, R Marquardt, K Sagui. Potential energy surfaces for vibrational and rotational wave packet motion in polyatomic molecular systems. CHIMIA, Schweizerische Chemische Gesellschaft, 2004, 58 (5), pp.296--305. ⟨10.2533/000942904777677821⟩. ⟨hal-00693458⟩

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