He–, Ne–, and Ar–Phosgene Intermolecular Potential Energy Surfaces

The van der Waals potential energy surfaces and structures of He–ICl and Ne–ICl clusters

The potential energy surfaces of the ground electronic state of rare gas interhalogen van der Waals molecules, Rg–ICl ~Rg5He, Ne!, are calculated at CCSD~T! ~coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations! level of theory. Calculations have been performed with specific augmented correlation consistent basis sets for the noble...

Automatic Generation of Intermolecular Potential Energy Surfaces.

A method is developed for automatic generation of intermolecular two-body, rigid-monomer potential energy surfaces based on symmetry-adapted perturbation theory (SAPT). It is also possible to substitute SAPT interaction energies by values computed using sufficiently high-level supermolecular methods. The long-range component of the potential is obtained from a rigorous asymptotic expansion with...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

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The intermolecular potential energy surface of the He"NO¿ cationic complex

Close-coupling calculations of bound rotational and vibrational states are carried out on a new intermolecular potential energy function based on 200 energies of the He•NO cationic complex calculated at the coupled-cluster single double ~triple!/aug-cc-pV5Z ab initio level of theory at a range of geometries and point-by-point corrected for basis set superposition error. The potential energy fun...