Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH2+ 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.

Three-dimensional reactive surfaces for the LiH+ system : an analysis of accurate ab-initio results / R. Martinazzo, E. Bodo, F. A. Gianturco, M. Raimondi. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - 287:3(2003 Feb 15), pp. 335-348.

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

R. Martinazzo;M. Raimondi
2003

Abstract

Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH2+ 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.
early universe ; lithium chemistry ; ab;initio ; potential energy surfaces
Settore CHIM/02 - Chimica Fisica
15-feb-2003
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/143098
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