Open Access. Powered by Scholars. Published by Universities.®

Physics Commons

Open Access. Powered by Scholars. Published by Universities.®

Articles 1 - 3 of 3

Full-Text Articles in Physics

An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka Jul 2008

An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka

Chemistry Faculty Publications

A state-averaged, multireference complete active space (CAS) approach was used for the determination of the vertical excitation energies of valence and Rydberg states of para-benzyne. Orbitals were generated with a 10- and 32-state averaged multiconfigurational self-consistent field approach. Electron correlation was included using multireference configuration interaction with singles and doubles, including the Pople correction for size extensivity, multireference averaged quadratic coupled cluster (MR-AQCC) and MR-AQCC based on linear response theory. There is a very high density of electronic states in this diradical system—there are more than 17 states within 7 eV of the ground state including two 3 ...


Three-Body Analytical Potential For Interacting Helium Atoms, Carol A. Parish, Clifford E. Dykstra Nov 1994

Three-Body Analytical Potential For Interacting Helium Atoms, Carol A. Parish, Clifford E. Dykstra

Chemistry Faculty Publications

Large basis set ab initio calculations have been carried out for a dense grid of points on the He, potential energy surface. Three-body contributions were extracted at every point, and a number of concise functional representations for the three-body potential surface were then examined. Three-body multipolar dispersion terms and other radial and angular terms were used in the representations, and an assessment of relative importance of the different terms is presented. Combined with a two-body He-He potential, the results of this work should offer a high quality interaction potential for simulations of aggregated helium.


Pairwise And Many-Body Contributions To Interaction Potentials In He(N) Clusters, Carol A. Parish, Clifford E. Dykstra Jan 1993

Pairwise And Many-Body Contributions To Interaction Potentials In He(N) Clusters, Carol A. Parish, Clifford E. Dykstra

Chemistry Faculty Publications

High level ab initio calculations have been carried out to assess the pairwise additivity of potentials in the attractive or well regions of the potential surfaces of clusters of helium atoms. A large basis set was employed and calculations were done at the Brueckner orbital coupled cluster level. Differences between calculated potentials for several interacting atoms and the corresponding summed pair potentials reveal the three‐body and certain higher order contributions to the interaction strengths. Attraction between rare gas atoms develops from dispersion, and so helium clusters provide the most workable systems for analyzing nonadditivity of dispersion. The results indicate ...