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Ab initio determination of the diabatic multicrossing pattern in the (HeH2)+molecular ion

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
119
Issue
6
Identifiers
DOI: 10.1016/0009-2614(85)85381-1
Disciplines
  • Mathematics

Abstract

Abstract A method is presented for obtaining quantitative information on the diabatic multicrossing pattern that involves the core-excited state (1a′, 2a′ 2) 2A′ and the (1a′ 2 r) 2A′, 2A″ Rydberg series of the (HeH 2) + triatomic ion, “Quasi-diabatic“ single-configuration state functions are built from judiciously generated MOs (balanced SCF treatment of 1a′ and 2a′ and IVO scheme for the excited MO). Using O'Malley's projection operator technique, the configuration states that describe different characteristics are grouped into subspaces where CI calculations are performed. The salient features of the potential energy surfaces for various geometries are discussed.

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