ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
We study the vibrational predissociation of the van der Waals molecule Ne ⃛ I2(B3π) 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 I2* 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 ⃛ I2(B) are in agreement with the so-called “energy gap law” when compared with similar ones for He ⃛ I2(B).
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540050407