B3LYP calculation of 17O quadrupole coupling constants in molecules

Document Type

Article

Publication Date

7-31-1998

Abstract

The B3LYP/6-311++G(3df,3p) model for the calculation of 17O nuclear quadrupole coupling constants (NQCC) in molecules is shown to yield results superior to calculations previously performed at the more demanding MP4 level of theory. For 10 molecules for which experimental NQCCs and accurate molecular structures are known, the root-mean-square difference between the calculated and experimental NQCCs is 0.12 MHz (2.2%).

Publication Title

Chemical Physics Letters

First Page Number

71

Last Page Number

74

DOI

10.1016/S0009-2614(98)00652-6

This document is currently not available here.

Share

COinS