Ab initioground state potential energy surfaces for Rg–Br2 (Rg=He, Ne, Ar) complexes

An ab initio Potential Energy Surface for the Ne-CO

An ab initio potential energy surface for Ne–CO

A new ab initio two-dimensional potential energy surface for the Ne–CO interaction is described. The surface was obtained by the supermolecule method at the CCSD~T! level of theory. It is compared with several experimental data sets and with the symmetry-adapted perturbation theory ~SAPT! surface of Moszynski et al. @J. Phys. Chem. A 101, 4690 ~1997!#. The new surface gives modestly better pred...

High-Level Ab Initio Methods for Calculation of Potential Energy Surfaces of van der Waals Complexes

A systematic series of highly correlated calculations of van der Waals potential energy surfaces (PESs) with large basis sets is presented. Reference data at the coupled-cluster theory restricted to single, double, and noniterative triple excitations [CCSD(T)] level with large singly augmented correlation-consistent basis functions, supplementary bond functions, and counterpoise corrections are...

Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar-SH complex.

New ab initio potential energy surfaces for the (2)Pi ground electronic state of the Ar-SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel methods that properly account for the coupling between the two electronic states. The resulting wave functions are analyzed and a new adiabatic approximation inc...

Experimental testing of ab initio potential energy surfaces: Stereodynamics of NO(A2Σ+) + Ne inelastic scattering at multiple collision energies.

We present a crossed molecular beam velocity-map ion imaging study of state-to-state rotational energy transfer of NO(A2Σ+, v = 0, N = 0, j = 0.5) in collisions with Ne atoms. From these measurements, we report differential cross sections and angle-resolved rotational angular momentum alignment moments for product states N' = 3 and 5-10 for collisions at an average energy of 523 cm-1, and N' = ...