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Towards a quantum mechanical description of the photochemistry of dihalogens in rare gas matrices

Paper ID Volume ID Publish Year Pages File Format Full-Text
28084 44059 2007 8 PDF Available
Title
Towards a quantum mechanical description of the photochemistry of dihalogens in rare gas matrices
Abstract

Using the semiempirical diatomics-in-molecules method we investigate the nonadiabatically coupled multidimensional potential energy surfaces for Br2 in solid argon. The multidimensional nature of the nuclear motion is accounted for by defining two problem-specific large amplitude coordinates which are coupled to a set of harmonic oscillators in the spirit of a reaction surface model. This not only facilitates a compact description of anharmonicity, but also provides a means for a systematic extension towards more degrees of freedom. Taking the coupled B and C states as an example, two dominant linear vibronic coupling modes are identified giving rise to a minimum four-dimensional model for describing predissociation.

Keywords
Dihalogens; Rare gas matrix; Nonadiabatic couplings; Diatomics in molecules
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Towards a quantum mechanical description of the photochemistry of dihalogens in rare gas matrices
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 190, Issues 2–3, 15 August 2007, Pages 169–176
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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