TY - JOUR
T1 - Quantum molecular dynamics by a perturbation-corrected time-dependent self-consitent-field method
AU - Gerber, R. B.
AU - Alimi, R.
PY - 1991/9/20
Y1 - 1991/9/20
N2 - A new method is presented for calculating the quantum dynamics of processes in polyatomic systems. The approach uses the time-dependent self-consistent-field (TDSCF) approximation, which treats each mode as moving in a time-dependent mean field. The new method corrects the TDSCF by a perturbation-theoretic algorithm. The method is tested agains numerically exact calculations for vibrationally inelastic He + H2 collisions, and for reactive H + H2 scattering. Very good agreement was found with the exact results. Major improvement was obtained over (uncorrected) TDSCF. The method is computationally efficient, practically applicable to systems of many degrees of freedom.
AB - A new method is presented for calculating the quantum dynamics of processes in polyatomic systems. The approach uses the time-dependent self-consistent-field (TDSCF) approximation, which treats each mode as moving in a time-dependent mean field. The new method corrects the TDSCF by a perturbation-theoretic algorithm. The method is tested agains numerically exact calculations for vibrationally inelastic He + H2 collisions, and for reactive H + H2 scattering. Very good agreement was found with the exact results. Major improvement was obtained over (uncorrected) TDSCF. The method is computationally efficient, practically applicable to systems of many degrees of freedom.
UR - http://www.scopus.com/inward/record.url?scp=0010094903&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(91)87165-8
DO - 10.1016/0009-2614(91)87165-8
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AN - SCOPUS:0010094903
SN - 0009-2614
VL - 184
SP - 69
EP - 75
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -