A classification of 200 isomerizations among 51 isotopomers of C8 (D2d)

Z. Slanina; F. Uhlík; L. Adamowicz

doi:10.1007/BF02041473

A classification of 200 isomerizations among 51 isotopomers of C₈ (D_2d)

Z. Slanina, F. Uhlík, L. Adamowicz

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Abstract

The set of all 51 possible¹²C/¹³C isotopomers of a C₈ cluster of D_2d symmetry has been studied by means of the harmonic vibration analysis based on the force field resulting from the second order Møller-Plesset (MP2) perturbation treatment with the 6-31G^* basis set. The isotopomers can undergo 200 isomerizations which can be classified into 5 distinct groups using the properties of sums of the squares of harmonic vibrational frequencies.

Original language	English (US)
Pages (from-to)	373-380
Number of pages	8
Journal	Journal of Radioanalytical and Nuclear Chemistry Articles
Volume	170
Issue number	2
DOIs	https://doi.org/10.1007/BF02041473
State	Published - May 1993

ASJC Scopus subject areas

Analytical Chemistry
Nuclear Energy and Engineering
Radiology Nuclear Medicine and imaging
Pollution
Spectroscopy
Public Health, Environmental and Occupational Health
Health, Toxicology and Mutagenesis

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10.1007/BF02041473

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abstract = "The set of all 51 possible12C/13C isotopomers of a C8 cluster of D2d symmetry has been studied by means of the harmonic vibration analysis based on the force field resulting from the second order M{\o}ller-Plesset (MP2) perturbation treatment with the 6-31G* basis set. The isotopomers can undergo 200 isomerizations which can be classified into 5 distinct groups using the properties of sums of the squares of harmonic vibrational frequencies.",

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A classification of 200 isomerizations among 51 isotopomers of C₈ (D_2d)

Abstract

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