Theoretical study of VRT energy transfer in Ne + I2(B) collisions using a spectroscopic interaction potential

Alexei A. Buchachenko, Nikolai F. Stepanov, Gerardo Delgado-Barrio, Pablo Villarrea

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

A theoretical analysis of the Ne 4- I2(B) inelastic collision dynamics is performed as an example of reliable and detailed calculations of microscopic rate constants. Very good agreement with the available experimental data is achieved using an empirical interaction potential determined from spectroscopic and dynamical data for the Ne⋯I2(B) van der Waals complex. Classical, semiclassical and quantum methods for calculating state-resolved collision cross sections and rate constants are compared. The quasiclassical trajectory approach is found to be efficient and reliable, whereas special care in the approximate separation of quantum and classical degrees of freedom is necessary to implement correctly the semiclassical method. The theoretical results are used to check the validity of some scaling laws for vibrational-rotational energy transfer in atom-diatom collisions.

Original languageEnglish
Pages (from-to)2307-2313
Number of pages7
JournalJournal of the Chemical Society, Faraday Transactions
Volume94
Issue number16
DOIs
Publication statusPublished - 21 Aug 1998
Externally publishedYes

Fingerprint

Dive into the research topics of 'Theoretical study of VRT energy transfer in Ne + I2(B) collisions using a spectroscopic interaction potential'. Together they form a unique fingerprint.

Cite this