In:
Israel Journal of Chemistry, Wiley, Vol. 42, No. 2-3 ( 2002-12), p. 157-162
Abstract:
The Classical Separable Potential (CSP) method, which is a meanfield approximation to multidimensional quantum dynamics, is applied to the dephasing process of a vibrationally excited HArF molecule in an argon cluster at low temperatures. Dephasing timescales of the order of 1 ps are estimated for dynamics following fundamental excitation of either the H–Ar or the Ar–F stretching mode of HArF. The CSP approach is valid over such timescales, and it is thus a viable approach to quantum simulations of dephasing at low temperatures. Vibrational relaxation is much slower: Quasi‐classical molecular dynamics simulations yield a relaxation time around 100 ps for the initial v = 1 Ar–F stretching excitation. Such timescales are beyond the validity range of CSP; therefore, this or similar separable methods are inapplicable for vibrational energy decay.
Type of Medium:
Online Resource
ISSN:
0021-2148
,
1869-5868
DOI:
10.1560/B2R2-BMUA-AM1L-HCMB
Language:
English
Publisher:
Wiley
Publication Date:
2002
detail.hit.zdb_id:
2066481-3
