1998
DOI: 10.1007/s002140050376
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Quenching of Li ( 2 P) by H 2 : potential energy surfaces, conical intersection seam, and diabatic bases

Abstract: The quenching of Li 1s 2 2pY 2 P to Li 1s 2 2sY 2 S by H 2 is considered using coupled-cluster and multireference con®guration-interaction techniques. g 2v 2 A 1 Y 2 B 2 and g Iv 2 PY 2 R sections of the 1 2 A H and 2 2 A H potential energy surfaces are determined. The g 2v portion of the 1 2 A H À 2 2 A H seam of conical intersection is studied. Perhaps the most signi®cant ®nding is a surprising trifurcation of this seam into a portion with only g s symmetry and the aforementioned g 2v portion.The adiabatic-t… Show more

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Cited by 13 publications
(2 citation statements)
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“…On the other hand, the LiH 2 system has long been a subject of extensive theoretical studies in the field of molecular reaction dynamics. For example, using the spin-coupled valence bond nonorthogonal configuration interaction method, Clarke et al computed a series of ab initio energy points for collinear geometries (Li–H–H), which were then fitted by a two-dimensional spline function through interpolation. Limited to the collinear configurations, the reaction dynamics of were studied by using both classical and quantum mechanical methods.…”
Section: Introductionmentioning
confidence: 99%
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“…On the other hand, the LiH 2 system has long been a subject of extensive theoretical studies in the field of molecular reaction dynamics. For example, using the spin-coupled valence bond nonorthogonal configuration interaction method, Clarke et al computed a series of ab initio energy points for collinear geometries (Li–H–H), which were then fitted by a two-dimensional spline function through interpolation. Limited to the collinear configurations, the reaction dynamics of were studied by using both classical and quantum mechanical methods.…”
Section: Introductionmentioning
confidence: 99%
“…Essentially, this entails substituting the off-diagonal element of the matrix of the DPESs, denoted as V 12 , with its absolute value, | V 12 |. However, it is well-known that the LiH 2 system possesses a conical intersection (CI) seam in C 2 v configurations, which couples its ground (1 2 A ′) and first excited states (2 2 A ′). ,,,, In a two-state system featuring a CI seam, the off-diagonal elements of the matrix of the DPESs have to satisfy an antisymmetry constraint, which results from the geometric quantization of the derivative coupling . Additionally, the permutation of identical nuclei introduces another symmetry constraint on the off-diagonal elements.…”
Section: Introductionmentioning
confidence: 99%