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Theoretical study on the non‐adiabatic photodissociation process of argon cluster ions Ar 7 +
Author(s) -
Ikegami Tsutomu,
Iwata Suehiro
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520847
Subject(s) - photodissociation , adiabatic process , atomic physics , ion , argon , chemistry , kinetic energy , diatomic molecule , potential energy , translational energy , ground state , cluster (spacecraft) , dissociation (chemistry) , potential energy surface , molecule , physics , photochemistry , quantum mechanics , organic chemistry , computer science , programming language
The photodissociation process of argon cluster ion is studied by using the molecular dynamics method with non‐adiabatic transitions. The potential energy surfaces and the electronic states are calculated with the diatomics‐in‐molecules (DIM) hamiltonian. The initial configurations are sampled from the classical trajectory paths on the potential energy surface of the electronic ground state. The non‐adiabatic process is treated with the scheme proposed by J. C. Tully [J. Chem. Phys. 93, 1061 (1990)] with a slight modification. The method is applied to the photodissociation process of Ar 7 + . The calculated kinetic energy distribution and angular distribution of the photofragment are in good agreement with the ex‐perimental results, but the branching ratio between Ar + and Ar 2 +fragment ions is not. © 1994 John Wiley & Sons, Inc.