Dependence of the electric field gradient at a nucleus in a molecule on the nuclear coordinates. Part 1. Relation between the electric field gradient tensor and the tensor characteristics of the adiabatic potential

Journal Article · Wed May 01 00:00:00 EDT 1985 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00747825· OSTI ID:6277194

Rebane, T K

The tensor characteristics are examined for the relation between the electric field gradient at a nucleus in a molecule and the electron density at the electron density at that nucleus, as well as with the derivatives of the adiabatic potential and with the term incorporating the relaxation of the molecular electron shells when that nucleus is displaced. It is shown that equations previously proposed for approximate calculation of the field gradient at the nucleus do not agree with the tensor characteristics. A two-parameter approximation is derived for the field gradient at the nucleus, and a simplified one-parameter form of this is proposed, which incorporates the tensor features of the field gradient and which enables one to predict the dependence on the nuclear coordinates.

• Research Organization: A.A. Zhdanov State Univ., Leningrad, USSR
• OSTI ID: 6277194
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Vol. 25:6; Other Information: Translated from Zh. Strukt. Khim.; 25: No.6, 30-34(Nov-Dec 1984)
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
MOLECULES
ELECTRONIC STRUCTURE
NUCLEAR QUADRUPOLE RESONANCE
NUCLEAR STRUCTURE
NUCLEI
ELECTRIC FIELDS
TENSORS
ADIABATIC APPROXIMATION
ATOMIC MODELS
AXIAL SYMMETRY
COORDINATES
COULOMB FIELD
COUPLING CONSTANTS
ELECTRON DENSITY
GELL-MANN THEORY
NUCLEAR ELECTRIC MOMENTS
NUCLEAR MODELS
SCALARS
ELECTRIC MOMENTS
MATHEMATICAL MODELS
NUCLEAR PROPERTIES
RESONANCE
SYMMETRY
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory