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Vibrational resonances for H3+ and D2H+, as well as H3+ 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 D2H+, two energy regions are analyzed: the one where D2+H+ is the only dissociation product and the one where HD+D+ can also be formed. Branching ratios are obtained in the latter case by using different CAPs. It is shown that H3+ and D2H+ 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]

Extensive calculations for the vibrational band origins of D 2 H + up to dissociation are presented. Due to the high density of vibrational states near dissociation, huge basis sets needed to be used as well as massively parallel computers. We have found 1209 A 1 and 1078 B 1 bound states, some of which display long-range features, which are analysed in detail. The calculations were performed within the Born–Oppenheimer approximation and non-adiabatic corrections to it are evaluated. However, the main source of error for the states near dissociation arises from the Potential Energy Surface at high energies. [ABSTRACT FROM AUTHOR]

Vibrational resonances for H3+ and D2H+, as well as H3+ 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 D2H+, two energy regions are analyzed: the one where D2+H+ is the only dissociation product and the one where HD+D+ can also be formed. Branching ratios are obtained in the latter case by using different CAPs. It is shown that H3+ and D2H+ 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]