Six-Dimensional Energy-Switching Potential Energy Surface for HeHCN

A six-dimensional H(2)-H(2) potential energy surface for bound state spectroscopy.

We present a six-dimensional potential energy surface for the (H(2))(2) dimer based on coupled-cluster electronic structure calculations employing large atom-centered Gaussian basis sets and a small set of midbond functions at the dimer's center of mass. The surface is intended to describe accurately the bound and quasibound states of the dimers (H(2))(2), (D(2))(2), and H(2)-D(2) that correlat...

A six-dimensional potential energy surface for Ru(0001)(2×2):CO.

We present a new global ground state potential energy surface (PES) for carbon monoxide at a coverage of 1/4, on a rigid Ru(0001) surface [Ru(0001)(2×2):CO]. All six adsorbate degrees of freedom are considered. For constructing the PES, we make use of more than 90,000 points calculated with periodic density functional theory using the RPBE exchange-correlation functional and an empirical van de...

Three-dimensional potential energy surface of Ar-CO.

A three-dimensional intermolecular potential energy surface of the Ar-CO complex has been determined by fitting most of the previously reported spectroscopic data, where observed transition frequencies by microwave, millimeter-wave, submillimeter-wave, and infrared spectroscopy were reproduced simultaneously within their experimental accuracies. A free rotor model Hamiltonian considering all th...

N ov 2 00 7 A six - dimensional H 2 – H 2 potential energy surface for bound state spectroscopy

We present a six-dimensional potential energy surface for the (H2)2 dimer based on coupled-cluster electronic structure calculations employing large atom-centered Gaussian basis sets and a small set of midbond functions at the dimer’s center of mass. The surface is intended to describe accurately the bound and quasibound states of the dimers (H2)2, (D2)2, and H2–D2 that correlate with H2 or D2 ...

A six-dimensional H₂–H₂ potential energy surface for bound state spectroscopy