Published April 1, 1976 | Version v1
Journal article Metadata-only

The calculation of one-electron properties from Xα multiple scattering wavefunctions

Creators

  • 1. Harvard Univ., Cambridge, Mass. (USA). Dept. of Chemistry

Description

A method is presented for the evaluation of one-electron expectation values from Xα multiple-scattering wavefunctions. Application to the hyperfine interaction parameters of NO2 yields good agreement with experiment. (Auth.)

Additional details

Identifiers

DOI
10.1016/0009-2614(76)85190-1;

Publishing Information

Journal Title
Chemical Physics Letters
Journal Volume
39
Journal Issue
1
Series
Chem. Phys. Lett.
Journal Page Range
33-38
ISSN
0009-2614

INIS

Country of Publication
Netherlands
Country of Input or Organization
Netherlands
INIS RN
7253126
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ATOMIC MODELS; ATOMS; BESSEL FUNCTIONS; DIPOLE MOMENTS; HYPERFINE STRUCTURE; INTEGRALS; MOLECULES; MULTIPLE SCATTERING; NITROGEN OXIDES; SCHROEDINGER EQUATION; SPHERICAL HARMONICS; WAVE FUNCTIONS
Descriptors DEC
CHALCOGENIDES; DIFFERENTIAL EQUATIONS; EQUATIONS; FUNCTIONS; MATHEMATICAL MODELS; NITROGEN COMPOUNDS; OXIDES; OXYGEN COMPOUNDS; SCATTERING

Optional Information

Notes
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