B3LYP Calculation of Deuterium Quadrupole Coupling Constants in Molecules

Document Type

Article

Publication Date

1-1-1998

Abstract

The B3LYP/6-31G(d/,3p) model for the calculation of deuterium nuclear quadrupole coupling constants (nqcc's) is shown to yield results as accurate as calculations previously performed at the MP4 level of theory. For 25 molecules, ranging from HD and DF to pyridine and fluorobenzene, the rms difference between the B3LYP nqcc's and the experimental nqcc's is 3.2 kHz (2.7%). For benzene, our calculations suggest that the experimental χbb and χcc of S. Jans-Bürli, M. Oldani, and A. Bauder, 1989. Mol. Phys., 68, 1111-1123) have been incorrectly assigned with respect to inertia axes and should be reversed. For borane carbonyl and nitric acid, it is shown that nqcc calculations using hydrogen bond lengths given by MP2/6-311 + G(d,p) optimizations in combination with the heavy atom experimental structures significantly improve agreement with the experimental nqcc's. © 1998 Academic Press.

Publication Title

Journal of Molecular Spectroscopy

First Page Number

318

Last Page Number

323

DOI

10.1006/jmsp.1998.7604

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