First Full-Dimensional Potential Energy and Dipole Moment Surfaces of SF6

"Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O.

The potential energy surface of the methane-water dimer is represented as the sum of a new intrinsic two-body potential energy surface and pre-existing intramolecular potentials for the monomers. Different fits of the CH4-H2O intrinsic two-body energy are reported. All these fits are based on 30 467 ab initio interaction energies computed at CCSD(T)-F12b/haTZ (aug-cc-pVTZ for C and O, cc-pVTZ f...

Accurate theoretical near-equilibrium potential energy and dipole moment surfaces of HgClO and HgBrO.

The complexes HgBrO and HgClO have been previously determined by ab initio methods to be strongly bound and were suggested to be important intermediates during mercury depletions events observed in the polar troposphere. In the present work accurate near-equilibrium potential energy surfaces (PESs) of these species are reported. The PESs are determined using accurate coupled cluster methods and...

The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces.

Accurate infrared spectra of the two hydroxycarbene isomers are computed by diagonalizing the Watson Hamiltonian including up to four mode couplings using full dimensional potential energy and dipole moment surfaces calculated at the CCSD(T)/cc-pVTZ (frozen core) and CCSD6-311G(**) (all electrons correlated) levels, respectively. Anharmonic corrections are found to be very important for these e...

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

Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.

Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley al...