A computational response to the C7 experimental challenge: low-energy C2v isomer

Zdeněk Slanina; Joe Kurtz; Ludwik Adamowicz

doi:10.1016/0009-2614(92)85955-A

A computational response to the C₇ experimental challenge: low-energy C_2v isomer

Zdeněk Slanina
, Joe Kurtz
, Ludwik Adamowicz

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

25 Scopus citations

Abstract

Recent experimental evidences of C₇ cluster isomerism are supported by the second-order Møler-Plesset (MP2) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of C_2v symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.

Original language	English (US)
Pages (from-to)	208-212
Number of pages	5
Journal	Chemical Physics Letters
Volume	196
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(92)85955-A
State	Published - Aug 7 1992

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(92)85955-A

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title = "A computational response to the C7 experimental challenge: low-energy C2v isomer",

abstract = "Recent experimental evidences of C7 cluster isomerism are supported by the second-order M{\o}ler-Plesset (MP2) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of C2v symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.",

author = "Zden{\v e}k Slanina and Joe Kurtz and Ludwik Adamowicz",

year = "1992",

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AU - Slanina, Zdeněk

AU - Kurtz, Joe

AU - Adamowicz, Ludwik

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Y1 - 1992/8/7

N2 - Recent experimental evidences of C7 cluster isomerism are supported by the second-order Møler-Plesset (MP2) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of C2v symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.

AB - Recent experimental evidences of C7 cluster isomerism are supported by the second-order Møler-Plesset (MP2) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of C2v symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.

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JF - Chemical Physics Letters

IS - 1-2

ER -

A computational response to the C₇ experimental challenge: low-energy C_2v isomer

Abstract

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