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Journal Articles CHIMIA Year : 2004

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

S Herve
  • Function : Author
R Marquardt
  • Function : Author
K Sagui
  • Function : Author

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.

Dates and versions

hal-00693458 , version 1 (02-05-2012)

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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, 2004, 58 (5), pp.296--305. ⟨10.2533/000942904777677821⟩. ⟨hal-00693458⟩
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