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Three-dimensional reactive surfaces for the LiH2+system: an analysis of accurate ab initio results

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
287
Issue
3
Identifiers
DOI: 10.1016/s0301-0104(02)01021-2

Abstract

Abstract Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH 2 + three atom ionic system, are carried out using a multireference valence bond (MRVB) approach. More than 11.000 points have been computed over the grid of the three relevant coordinates (two bond distances and the enclosed angle) and the lowest three electronic states have been followed over the spatial configuration of the above coordinates. Several aspects of the reactive behavior could be gleaned from an analysis of the computed surfaces and various features of the reactive outcomes are extracted from that analysis.

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