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Title: Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation

Abstract

The vibrational predissociation dynamics of a collinear model of the I2(v)He cluster is studied by numerically exact time-dependent quantum mechanics, and by the time-dependent self-consistent field (TDSCF) approximation. The time evolution for the initial excitation levels v = 5, 11, 22 is explored. Excellent agreement is found between the TDSCF and the exact evolution of the wave packet; in particular the approximation reproduces well the dephasing events in the dynamics, and the measurable predissociation lifetimes. The results are very encouraging as to the applicability of quantum TDSCF as a quantitative tool in the study of van der Waals predissociation dynamics.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Department of Physical Chemistry and The Fritz Haber Research Center for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel
OSTI Identifier:
6295668
Resource Type:
Journal Article
Journal Name:
J. Chem. Phys.; (United States)
Additional Journal Information:
Journal Volume: 87:5
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HELIUM COMPLEXES; DISSOCIATION; PREDISSOCIATION; IODINE COMPLEXES; ADDUCTS; HELIUM; IODINE; QUANTUM MECHANICS; SELF-CONSISTENT FIELD; TIME DEPENDENCE; VIBRATIONAL STATES; COMPLEXES; ELEMENTS; ENERGY LEVELS; EXCITED STATES; FLUIDS; GASES; HALOGENS; MECHANICS; NONMETALS; RARE GASES; 400201* - Chemical & Physicochemical Properties

Citation Formats

Bisseling, R H, Kosloff, R, Gerber, R B, Ratner, M A, Gibson, L, and Cerjan, C. Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation. United States: N. p., 1987. Web. doi:10.1063/1.453063.
Bisseling, R H, Kosloff, R, Gerber, R B, Ratner, M A, Gibson, L, & Cerjan, C. Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation. United States. doi:10.1063/1.453063.
Bisseling, R H, Kosloff, R, Gerber, R B, Ratner, M A, Gibson, L, and Cerjan, C. Tue . "Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation". United States. doi:10.1063/1.453063.
@article{osti_6295668,
title = {Exact time-dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time-dependent quantum calculation with the quantum time-dependent self-consistent field (TDSCF) approximation},
author = {Bisseling, R H and Kosloff, R and Gerber, R B and Ratner, M A and Gibson, L and Cerjan, C},
abstractNote = {The vibrational predissociation dynamics of a collinear model of the I2(v)He cluster is studied by numerically exact time-dependent quantum mechanics, and by the time-dependent self-consistent field (TDSCF) approximation. The time evolution for the initial excitation levels v = 5, 11, 22 is explored. Excellent agreement is found between the TDSCF and the exact evolution of the wave packet; in particular the approximation reproduces well the dephasing events in the dynamics, and the measurable predissociation lifetimes. The results are very encouraging as to the applicability of quantum TDSCF as a quantitative tool in the study of van der Waals predissociation dynamics.},
doi = {10.1063/1.453063},
journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 87:5,
place = {United States},
year = {1987},
month = {9}
}