Bond orbital analysis of the deuteron quadrupole coupling constants in MD4 molecules

Shaul D. Goren

doi:10.1007/BF00553230

Bond orbital analysis of the deuteron quadrupole coupling constants in MD₄ molecules

Shaul D. Goren

Department of Physics

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The deuteron quadrupole coupling constants were used as constraints on the bond orbital functions of a series of MD₄ molecules (M=B, C, N, Al, Si, P). It was demonstrated that a minimal basis set may be sufficient to describe first row deuterates, but not for second row deuterates, where double zeta orbitals are needed.

Original language	English
Pages (from-to)	39-47
Number of pages	9
Journal	Theoretica Chimica Acta
Volume	34
Issue number	1
DOIs	https://doi.org/10.1007/BF00553230
State	Published - 1 Mar 1974

Keywords

Deuteron quadrupole coupling constants

ASJC Scopus subject areas

Chiropractic

Access to Document

10.1007/BF00553230

Cite this

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abstract = "The deuteron quadrupole coupling constants were used as constraints on the bond orbital functions of a series of MD4 molecules (M=B, C, N, Al, Si, P). It was demonstrated that a minimal basis set may be sufficient to describe first row deuterates, but not for second row deuterates, where double zeta orbitals are needed.",

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AB - The deuteron quadrupole coupling constants were used as constraints on the bond orbital functions of a series of MD4 molecules (M=B, C, N, Al, Si, P). It was demonstrated that a minimal basis set may be sufficient to describe first row deuterates, but not for second row deuterates, where double zeta orbitals are needed.

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