Three-dimensional vibrational predissociation of the van der Waals complex He⋅⋅⋅I2(<i>B</i>). A quasiclassical study

Abstract

We apply a quasiclassical trajectory method to treat vibrational predissociation of the van der Waals molecule He⋅⋅⋅I2(B 3Π). In order to compare with quantum mechanical calculations and the experimental data, we have introduced the rotational degree of freedom by using an approximate treatment. The potential energy surface used was a sum of pairwise atom–atom potentials. The initial conditions were selected at random taking into account previous quantal results. The final rotational distribution for the I2 fragment and the total rate for vibrational predissociation, as functions of vibrational excitation, are in good agreement with the quantum mechanical values and with the experimental measurements.