Quantum Simulations of Vibrational Dephasing of Molecules in a Cryogenic Environment: HArF in an Argon Cluster

0181678 - UFCH-W 20030105 RIV IL eng J - Journal Article
Jungwirth, Pavel - Gerber, R. B. - Ratner, M. A.
Quantum Simulations of Vibrational Dephasing of Molecules in a Cryogenic Environment: HArF in an Argon Cluster.
Israel Journal of Chemistry. Roč. 42, 2/3 (2003), s. 157-162. ISSN 0021-2148. E-ISSN 1869-5868
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : quantum simulations * cryogenic environment * argon cluster
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.722, year: 2003

The Classical Separable Potential (CSP) method, which is a mean-field 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.
Permanent Link: http://hdl.handle.net/11104/0078212