Decoupling approximations for quantum vibrational predissociation dynamics: Tests on the low-level golden rule approaches for some rare gas - Cl2, ICI complexes

A. A. Buchachenko, A. Yu Baisogolov, N. F. Stepanov

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

Vibrational and rotational decoupling approximations are tested in three-dimensional Fermi Golden Rule calculations on energies, lifetimes, and product state distributions of the vibrationally predissociating atom-diatom van der Waals complexes. The validity of approximate separations of diatom vibration, decoupling of stretching and bending intermolecular motions, and rotational infinite order sudden approximation for product scattering is characterized by comparison with the results of accurate calculations on the Ne⋯Cl2, Ne⋯ICI, and He ⋯ ICI systems. The most accurate approximate schemes are recommended.

Original languageEnglish
Pages (from-to)919-930
Number of pages12
JournalJournal of Computational Chemistry
Volume17
Issue number8
DOIs
Publication statusPublished - Jun 1996
Externally publishedYes

Fingerprint

Dive into the research topics of 'Decoupling approximations for quantum vibrational predissociation dynamics: Tests on the low-level golden rule approaches for some rare gas - Cl2, ICI complexes'. Together they form a unique fingerprint.

Cite this