Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH2 three ato m 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 o f the above coordinates. Several aspects of the reactive behavior could be gleaned from an analysis of the computed surfaces and various features of the re active outcomes are extracted from that analysis.
Three-dimensional reactive surfaces for the LiH2+ system: An analysis of accurate ab initio results / R., Martinazzo; Bodo, Enrico; Gianturco, Francesco Antonio; M., Raimondi. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 287:(2003), pp. 335-348. [10.1016/S0301-0104(02)01021-2]
Three-dimensional reactive surfaces for the LiH2+ system: An analysis of accurate ab initio results
BODO, Enrico;GIANTURCO, Francesco Antonio;
2003
Abstract
Calculations for the reactive potential energy surfaces, which are relevant for examining the low-energy channels connected with the LiH2 three ato m 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 o f the above coordinates. Several aspects of the reactive behavior could be gleaned from an analysis of the computed surfaces and various features of the re active outcomes are extracted from that analysis.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.