The two four-dimensional diabatic potential energy surfaces (DPESs) for OH-HCl are computed that correlate with the twofold degenerate (2)Pi ground state of the free OH radical. About 20 000 points on the surface are obtained by the ab initio coupled-cluster and multi-reference configuration interaction methods. Analytic forms for the diabatic potential energy surfaces are derived as expansions...

Ultrafast two dimensional infrared (2D IR) spectroscopy has been applied to probe the intermolecular vibrational energy exchange between two model molecules, benzonitrile and acetonitrile-(d3). The vibrational energy exchange between these two molecules is manifested through the growth of cross peaks in their 2D IR spectra. In experiments, their nitrile groups (CN) are not involved in the energ...

During the past 15 years, coordination chemistry has rapidly developed toward multicomponent assemblies involving several ligands and metal ions, which are connected via intra- or intermolecular processes. The fascinating structural aspect of these complexation reactions has been early recognized for the design of sophisticated (supra)molecular architectures with novel topologies and functions,...

The excitation/de-excitation step in the Lindemann mechanism is investigated in detail using model development and classical trajectory studies based on a realistic potential energy surface. The model, based on a soft-sphere/line-of-centers approach and using elements of Landau-Teller theory and phase space theory, correctly predicts most aspects of the joint probability distribution P(ΔE,ΔJ) f...

A self-consistent approach for the evaluation of the existing three-parameter corresponding states principles of non-polar fluids and the calculation of the corresponding states parameters is presented. This self consistent approach is based upon the assumption that the contribution of the third parameter to the thermophysical properties is much smaller than the contributions of the first two p...

Predissociative resonances of OH–Ar are computed up to 300 cm above the Ar1OH ~A S, v50, j50! asymptote for total ~rotational! angular momentum states J<10. The energies, lifetimes, and OH A S product rotational distributions of the predissociative resonances are calculated using a numerical method based on the ‘‘energy independent integral’’ finite range scattering wave function ~FRSW! @J. Che...