Potential Energy Surfaces for Vibrational and Rotational Wave Packet Motion in Polyatomic Molecular Systems

Authors

  • Frédéric Cuvelier
  • Stephen Hervé
  • Roberto Marquardt
  • Kenneth Sagui

DOI:

https://doi.org/10.2533/000942904777677821

Keywords:

Computational chemistry, Multi-photon excitation, Potential energy surfaces, Surface adsorption, Processes, Wave packet dynamics

Abstract

We develop analytical functional forms for the generation of full-dimensional representations of potential energy surfaces for polyatomic molecules of the type AX1..Xn, 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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Published

2004-05-01

How to Cite

[1]
F. Cuvelier, S. Hervé, R. Marquardt, K. Sagui, Chimia 2004, 58, 296, DOI: 10.2533/000942904777677821.

Issue

Section

Scientific Articles