A DIATOMICS-IN-MOLECULES MODEL FOR THE 1A' POTENTIAL-ENERGY SURFACES OF H2CL+
UNSPECIFIED. (1991) A DIATOMICS-IN-MOLECULES MODEL FOR THE 1A' POTENTIAL-ENERGY SURFACES OF H2CL+. JOURNAL OF PHYSICAL CHEMISTRY, 95 (21). pp. 8364-8370. ISSN 0022-3654Full text not available from this repository.
A model Hamiltonian for the 1A' states of the H2Cl+ molecule is constructed from the diatomics-in-molecules method using 10 basis functions. It is then applied to the charge-transfer reaction H+ + HCl(X1-SIGMA+) --> H + HCl+(A2-SIGMA+). The suitability of the basis set is assessed by means of valence bond calculations on the diatomic fragments as well as by comparison with molecular orbital calculations, enabling the introduction of empirical data into the diatomic fragment input. The otherwise unadjusted model agrees very well with recent ab initio calculations, and is shown to reproduce the shapes of the lowest three potential energy surfaces. Contour diagrams are presented for collinear and sideways approaches of H+ to HCl, with emphasis on the role of curve crossings between the surfaces. The locus of a conical intersection between surfaces 2 and 3 is computed and its implications for the reaction dynamics are discussed.
|Item Type:||Journal Article|
|Subjects:||Q Science > QD Chemistry|
|Journal or Publication Title:||JOURNAL OF PHYSICAL CHEMISTRY|
|Publisher:||AMER CHEMICAL SOC|
|Official Date:||17 October 1991|
|Number of Pages:||7|
|Page Range:||pp. 8364-8370|
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