Quadrupole coupling constants and Mössbauer isomeric shifts in antimony compounds within Gaussian 98

Abstract

The electron density and quadrupole coupling constants of molecules containing Sb are analysed. The NQCC for antimony, calculated using the extended basis 6-311G** are much lower than the experimental data, while the use of the small 3-21G* basis led to NQCC closer to the experimental ones.

Original language	English
Pages (from-to)	276-280
Number of pages	5
Journal	Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume	55
Issue number	1-2
DOIs	https://doi.org/10.1515/zna-2000-1-249
Publication status	Published - 1 Jan 2000

Keywords

Antimony Compounds
DFT
Isomeric Mössbauer Shifts
QCC

ASJC Scopus subject areas

Mathematical Physics
Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1515/zna-2000-1-249

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title = "Quadrupole coupling constants and M{\"o}ssbauer isomeric shifts in antimony compounds within Gaussian 98",

abstract = "The electron density and quadrupole coupling constants of molecules containing Sb are analysed. The NQCC for antimony, calculated using the extended basis 6-311G** are much lower than the experimental data, while the use of the small 3-21G* basis led to NQCC closer to the experimental ones.",

keywords = "Antimony Compounds, DFT, Isomeric M{\"o}ssbauer Shifts, QCC",

author = "Poleshchuk, {O. Kh} and Latosi{\'n}ska, {J. N.}",

year = "2000",

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doi = "10.1515/zna-2000-1-249",

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AU - Latosińska, J. N.

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N2 - The electron density and quadrupole coupling constants of molecules containing Sb are analysed. The NQCC for antimony, calculated using the extended basis 6-311G** are much lower than the experimental data, while the use of the small 3-21G* basis led to NQCC closer to the experimental ones.

AB - The electron density and quadrupole coupling constants of molecules containing Sb are analysed. The NQCC for antimony, calculated using the extended basis 6-311G** are much lower than the experimental data, while the use of the small 3-21G* basis led to NQCC closer to the experimental ones.

KW - Antimony Compounds

KW - DFT

KW - Isomeric Mössbauer Shifts

KW - QCC

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