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Resonant states of H3+ and D2H+.

Resonant states of H3+ and D2H+.

Authors :
Silva, Bruno C.
Barletta, Paolo
Munro, James J.
Tennyson, Jonathan
Source :
Journal of Chemical Physics; 6/28/2008, Vol. 128 Issue 24, p244312, 13p, 1 Diagram, 7 Charts, 3 Graphs
Publication Year :
2008

Abstract

Vibrational resonances for H<subscript>3</subscript><superscript>+</superscript> and D<subscript>2</subscript>H<superscript>+</superscript>, as well as H<subscript>3</subscript><superscript>+</superscript> at J=3, are calculated using a complex absorbing potential (CAP) method with an automated procedure to find stability points in the complex plane. Two different CAP functional forms and different CAP extents are used to analyze the consistency of the results. Calculations are performed using discrete variable representation continuum basis elements calculated to high levels of accuracy by diagonalizing large, dense, Hamiltonian matrices. For D<subscript>2</subscript>H<superscript>+</superscript>, two energy regions are analyzed: the one where D<subscript>2</subscript>+H<superscript>+</superscript> is the only dissociation product and the one where HD+D<superscript>+</superscript> can also be formed. Branching ratios are obtained in the latter case by using different CAPs. It is shown that H<subscript>3</subscript><superscript>+</superscript> and D<subscript>2</subscript>H<superscript>+</superscript> support some narrow Feshbach-type resonances but that higher angular momentum states must be studied to model the pre-dissociation spectrum recorded by Carrington and co-workers [J. Chem. Phys. 98, 1073 (1993)]. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
128
Issue :
24
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
32990851
Full Text :
https://doi.org/10.1063/1.2945899