| Literature DB >> 18808104 |
G M A Junqueira1, A J C Varandas.
Abstract
We report calculations of polarizabilities using total energies extrapolated to the complete basis set limit. A dual-level scheme has been employed, with the complete basis set limit of the correlation energy determined by the recently reported uniform singlet- and triplet-pair extrapolation method. The finite field approach has been employed, with tensors and averaged polarizabilities for the ground electronic states of H 2, N 2, CO, and H 2O reported and compared with available experimental data in the literature. Exploratory results are also presented for C 6H 4NO 2NH 2.Entities:
Year: 2008 PMID: 18808104 DOI: 10.1021/jp8035988
Source DB: PubMed Journal: J Phys Chem A ISSN: 1089-5639 Impact factor: 2.781