Literature DB >> 18808104

Extrapolating to the one-electron basis set limit in polarizability calculations.

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


  1 in total

1.  Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives.

Authors:  Georgia M A Junqueira; Fernando Sato
Journal:  J Mol Model       Date:  2014-06-17       Impact factor: 1.810

  1 in total

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