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Ab initio potential-energy surfaces for the (X)over-tilde B-2(1), (A)over-tilde (2)A(1), and (B)over-tilde B-2(2) states of the H2S+ molecular ion
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UNSPECIFIED. (2003) Ab initio potential-energy surfaces for the (X)over-tilde B-2(1), (A)over-tilde (2)A(1), and (B)over-tilde B-2(2) states of the H2S+ molecular ion. JOURNAL OF CHEMICAL PHYSICS, 118 (20). pp. 9175-9184. ISSN 0021-9606
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Official URL: http://dx.doi.org/10.1063/1.1568080
Abstract
Multireference configuration interaction calculations with the cc-pVQZ basis set are reported for the potential-energy surfaces of the (X) over tilde B-2(1), (A) over tilde (2)A(1), (B) over tilde B-2(2), 1 (4)A(2), and 1 B-4(1) states of H2S+. Seams of intersection between the states have been characterized and the conical intersection between the (A) over tilde (2)A(1) and (B) over tilde B-2(2) states has been located. Optimized geometries and vertical and adiabatic ionization energies are in good agreement with the available experimental data. The (X) over tilde B-2(1) state is strongly bound with an equilibrium geometry very similar to that of ground-state H2S. The equilibrium bond angle for the (A) over tilde (2)A(1) state is 126.4degrees. The dissociation of this state to S+(S-4)+H-2 is interpreted in terms of an initial increase in bond angle on formation and a transition to the (X) over tilde B-2(1) surface at linearity. As the bond angle decreases the intersection with the 1 (4)A(2) state is reached and a nonadiabatic transition to this state results in dissociation. It is suggested that the dissociation of the (B) over tilde B-2(2) state to SH+((3)Sigma(-))+H occurs via asymmetric stretching followed by a nonadiabatic transition to the dissociative 1 (4)A" surface. (C) 2003 American Institute of Physics.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics |
| Journal or Publication Title: | JOURNAL OF CHEMICAL PHYSICS |
| Publisher: | AMER INST PHYSICS |
| ISSN: | 0021-9606 |
| Date: | 22 May 2003 |
| Volume: | 118 |
| Number: | 20 |
| Number of Pages: | 10 |
| Page Range: | pp. 9175-9184 |
| Identification Number: | 10.1063/1.1568080 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/9739 |
Data sourced from Thomson Reuters' Web of Knowledge
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