Symmetry-adapted-cluster configuration interaction study of the doublet states of HCl+: potential energy curves, dipole moments, and transition dipole moments.

The electronic structure of the HCl(+) molecular ion has been calculated using the general-R symmetry-adapted-cluster configuration interaction (SAC-CI) method. The authors present the potential energy curves, dipole moments, and transition dipole moments for a series of doublet states. The data are compared with the previous CASSCF and MCSCF calculations.

On the Competition between Predissociation and Direct Dissociation in Deuterium Chloride Ions (DCl(+)).

The competition between direct dissociation and predissociation in DCl(+) ions prepared in the A(2)Σ(+) state has been investigated numerically by solving the time dependent Schrödinger equation. This work concentrates on the rovibronic states (vA;NA) with vA = 8 and NA = 60-65, which are close to the top of a centrifugal barrier. We find that the relative yield of D(+) (by direct dissociation) and Cl(+) (by predissociation) strongly depends on the excitation frequency, intensity, and duration.

Kinetic and dynamic aspects of lifetime oscillations in the predissociation of hydrogen chloride ions.

The predissociation dynamics of hydrogen chloride ions (HCl+ and DCl+) in the electronic A 2Sigma+ state has been investigated by solving the time dependent Schrödinger equation. The predissociation lifetime is shown to strongly depend on the vibrational and the rotational quantum number, with quasi-periodic oscillations. Rovibronic states, which exhibit lifetimes about 1 order of magnitude larger than those of neighboring states, are termed rotational islands of stability (RIS).

On the control of product yields in the photofragmentation of deuteriumchlorid ions (DCl+).

The prospect of controlling the photofragmentation of deuterium chloride ions (DCl+) via strong ultrashort IR laser pulses has been investigated by a numerical solution of coupled Schrodinger equations. The calculations provide evidence that the ratio of product ion yields Cl+ versus D+ can be manipulated by an appropriate choice of laser pulse parameters, in particular, central laser frequency, pulse duration, intensity, and chirp. The analysis of time-dependent populations reveals competition between intra- and interelectronic state excitations, enabling the understanding of quantum control at the molecular level.