Theory of14N nuclear quadrupole interaction in pyrrole, indole and carbazole

Peter S. Marfey; N. Sahoo; T. P. Das

doi:10.1007/BF02407600

Theory of¹⁴N nuclear quadrupole interaction in pyrrole, indole and carbazole

Peter S. Marfey, N. Sahoo, T. P. Das

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

Abstract

As a test of the accuracy of the Hartree-Fock Cluster procedure which is being increasingly used for the study of electronic structures and hyperfine properties of solid state systems, we have applied it to study the¹⁴N quadrupole coupling constants of the free molecules pyrrole, indole and carbazole, which have been measured by microwave spectroscopic techniques. Our results explain the experimental trends over the three molecules and provide very good quantitative agreement with experiment.

Original language	English (US)
Pages (from-to)	1193-1196
Number of pages	4
Journal	Hyperfine Interactions
Volume	61
Issue number	1-4
DOIs	https://doi.org/10.1007/BF02407600
State	Published - Aug 1990
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Nuclear and High Energy Physics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/BF02407600

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abstract = "As a test of the accuracy of the Hartree-Fock Cluster procedure which is being increasingly used for the study of electronic structures and hyperfine properties of solid state systems, we have applied it to study the14N quadrupole coupling constants of the free molecules pyrrole, indole and carbazole, which have been measured by microwave spectroscopic techniques. Our results explain the experimental trends over the three molecules and provide very good quantitative agreement with experiment.",

author = "Marfey, {Peter S.} and N. Sahoo and Das, {T. P.}",

year = "1990",

month = aug,

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AU - Das, T. P.

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N2 - As a test of the accuracy of the Hartree-Fock Cluster procedure which is being increasingly used for the study of electronic structures and hyperfine properties of solid state systems, we have applied it to study the14N quadrupole coupling constants of the free molecules pyrrole, indole and carbazole, which have been measured by microwave spectroscopic techniques. Our results explain the experimental trends over the three molecules and provide very good quantitative agreement with experiment.

AB - As a test of the accuracy of the Hartree-Fock Cluster procedure which is being increasingly used for the study of electronic structures and hyperfine properties of solid state systems, we have applied it to study the14N quadrupole coupling constants of the free molecules pyrrole, indole and carbazole, which have been measured by microwave spectroscopic techniques. Our results explain the experimental trends over the three molecules and provide very good quantitative agreement with experiment.

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Theory of¹⁴N nuclear quadrupole interaction in pyrrole, indole and carbazole

Abstract

ASJC Scopus subject areas

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