Ab Initio Potential Energy Surface and Infrared Spectrum of the Ne—CO Complex

Calculated rotational spectrum of Ar-CO from an ab initio potential energy surface: A very floppy van der Waals molecule

Using the ab initio potential of Shin ef al. (to be published), we have calculated the bound states and infrared absorption spectrum of the van der Waals complex Ar.+CO. The results show that Ar.*CO cannot be treated as a quasirigid rotor, nor as a molecule with a free internal rotor. In particular, a transition to the first excited van der Waals bending level is predicted to be present in the ...

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...

Ab initio potential energy surface and second virial coefficient for Asp-His-Ser trimer

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...

An ab initio Potential Energy Surface for the Ne-CO

H3+ near dissociation: theoretical progress

The observation of an infrared spectrum of the H +3 molecular ion at its dissociation limit by Carrington and co-workers has presented a tremendous challenge to theory. To compute this spectrum it is necessary to model accurately the global potential energy surface of H +3 , vibrationally excited states at dissociation, rotational excitation, lifetimes of rotationally excited `shape’ resonances...