Competition between electronic and vibrational predissociation in Ar–I2(B): a molecular dynamics with quantum transitions study

摘要: Abstract A theoretical study of the competition between vibrational and electronic predissociation Van der Waals complex Ar⋯I 2 ( B ) using Molecular Dynamics with Quantum Transitions (MDQT) method Tully, is presented. The modeled by surface hopping from to a state probabilities given Franck–Condon factors them. vibration I treated quantum mechanically Discrete Variable Representation (DVR) while relative motion Ar atom respect classically. agreement calculated measured rates very good. Analysis results indicate that first order rate equations are not adequate describe time dependent signals. This due dependance on number intermediate states process.