Collision Cross Sections for O + Ar(+) Collisions in the Energy Range 0.03-500 eV.

The interatomic potentials of the a(2)Π and b(2)Π states of the OAr(+) molecule are calculated using the relativistic complete-active space Hartree-Fock method followed by a multireference configuration interaction calculation with an aug-cc-pwCVNZ-DK basis sets where N is 4 and 5. The calculations were followed by an extrapolation to the complete basis set limit. An avoided crossing between the two potential energy curves is found at an internuclear separation of 5.

The vibrationally mediated photodissociation of Cl2.

The photodissociation of vibrationally excited Cl(2)(v = 1) has been investigated experimentally using the velocity mapped ion imaging technique. The experimental measurements presented here are compared with the results of time-dependent wavepacket calculations performed on a set of ab initio potential energy curves. The high level calculations allow prediction of all the dynamical information regarding the dissociation, including electronic polarization effects.

Electronic polarization effects in the photodissociation of Cl2.

Velocity mapped ion imaging and resonantly enhanced multiphoton ionization time-of-flight methods have been used to investigate the photodissociation dynamics of the diatomic molecule Cl(2) following excitation to the first UV absorption band. The experimental results presented here are compared with high level time dependent wavepacket calculations performed on a set of ab initio potential energy curves [D. B.

A complete quantum mechanical study of chlorine photodissociation.

A fully quantum mechanical dynamical calculation on the photodissociation of molecular chlorine is presented. The magnitudes and phases of all the relevant photofragment T-matrices have been calculated, making this study the computational equivalent of a "complete experiment," where all the possible parameters defining an experiment have been determined. The results are used to simulate cross-sections and angular momentum polarization information which may be compared with experimental data.