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Vibrational predissociation of the van der Waals complex Ne ⃛ I 2 ( B ). A quasiclassical approach
Author(s) -
DelgadoBarrio G.,
Villarreal P.,
Mareca P.,
Beswick J. A.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050407
Subject(s) - van der waals force , diatomic molecule , van der waals surface , atomic physics , chemistry , van der waals strain , range (aeronautics) , potential energy surface , atom (system on chip) , molecule , van der waals radius , physics , materials science , computer science , composite material , embedded system , organic chemistry
We study the vibrational predissociation of the van der Waals molecule Ne ⃛ I 2 ( B 3 π) by using a quasiclassical trajectory method. The potential energy surface assumed was a simple sum of pairwise atom–atom interactions. According to approximate quantal calculations, the necessary initial conditions were obtained and the relevant Hamilton equations were numerically solved. In the range of initial vibrational excitations of I 2 *36 ⩽ v ⩽ 56, two crossover levels are found, which are reflected in the vibrational distributions of the diatomic fragment as in the halfwidth Γ for vibrational predissocoiation. Our present results for Ne ⃛ I 2 ( B ) are in agreement with the so‐called “energy gap law” when compared with similar ones for He ⃛ I 2 ( B ).