TY - JOUR
T1 - Quantum effects in molecular reaction dynamics in solids
T2 - photodissociation of HI in solid Xe
AU - Gerber, R. B.
AU - Alimi, R.
PY - 1990/10/12
Y1 - 1990/10/12
N2 - The photodissociation of a molecular HI impurity in a host Xe crystal is studied theoretically with focus on the role of quantum effects. The method used treats the H atom by time-dependent wavepackets, the heavy atoms classically. Comparison is made with fully classical molecular dynamics simulations. Important differences are found between the quantum and the classical behavior, due to tunneling and zero-point energy effects for the H atom. The results demonstrate the desirability of using mixed quantum/classical molecular dynamics methods in simulating chemical processes in condensed matter at low temperatures.
AB - The photodissociation of a molecular HI impurity in a host Xe crystal is studied theoretically with focus on the role of quantum effects. The method used treats the H atom by time-dependent wavepackets, the heavy atoms classically. Comparison is made with fully classical molecular dynamics simulations. Important differences are found between the quantum and the classical behavior, due to tunneling and zero-point energy effects for the H atom. The results demonstrate the desirability of using mixed quantum/classical molecular dynamics methods in simulating chemical processes in condensed matter at low temperatures.
UR - http://www.scopus.com/inward/record.url?scp=4243221293&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(90)85290-S
DO - 10.1016/0009-2614(90)85290-S
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AN - SCOPUS:4243221293
SN - 0009-2614
VL - 173
SP - 393
EP - 396
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4
ER -