In:
CHIMIA, Swiss Chemical Society, Vol. 58, No. 5 ( 2004-05-01), p. 296-
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.
Type of Medium:
Online Resource
ISSN:
2673-2424
,
0009-4293
DOI:
10.2533/000942904777677821
Language:
Unknown
Publisher:
Swiss Chemical Society
Publication Date:
2004
detail.hit.zdb_id:
2179192-2
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