A study of the isomers of C36 fullerence using single and multiference MP2 perturbation theory

Sergey A. Varganov; Paul V. Avramov; Sergey G. Ovchinnikov; Mark S. Gordon

doi:10.1016/S0009-2614(02)01117-X

A study of the isomers of C₃₆ fullerence using single and multiference MP2 perturbation theory

Sergey A. Varganov, Paul V. Avramov, Sergey G. Ovchinnikov, Mark S. Gordon

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Abstract

The role of electron correlation in the five lowest energy isomers of C₃₆ fullerene is studied using the CASSCF method with single and multireference MP2 theories. It is shown that the distortion of the D_6h isomer at HF levels of theory is an artificial effect caused by the oversimplified form of the wavefunction. The singlet state of the D_6h isomer has diradical character, and it is the lowest energy state. The triplet states of the D_6h and D_2d isomers are 34 and 92 kJ/mol and the singlet state of the D2d isomer is 148 kJ/mol higher in energy than the D6h singlet state.

Original language	English
Pages (from-to)	380-386
Number of pages	7
Journal	Chemical Physics Letters
Volume	362
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(02)01117-X
State	Published - 26 Aug 2002

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title = "A study of the isomers of C36 fullerence using single and multiference MP2 perturbation theory",

abstract = "The role of electron correlation in the five lowest energy isomers of C36 fullerene is studied using the CASSCF method with single and multireference MP2 theories. It is shown that the distortion of the D6h isomer at HF levels of theory is an artificial effect caused by the oversimplified form of the wavefunction. The singlet state of the D6h isomer has diradical character, and it is the lowest energy state. The triplet states of the D6h and D2d isomers are 34 and 92 kJ/mol and the singlet state of the D2d isomer is 148 kJ/mol higher in energy than the D6h singlet state.",

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T1 - A study of the isomers of C36 fullerence using single and multiference MP2 perturbation theory

AU - Varganov, Sergey A.

AU - Avramov, Paul V.

AU - Ovchinnikov, Sergey G.

AU - Gordon, Mark S.

PY - 2002/8/26

Y1 - 2002/8/26

N2 - The role of electron correlation in the five lowest energy isomers of C36 fullerene is studied using the CASSCF method with single and multireference MP2 theories. It is shown that the distortion of the D6h isomer at HF levels of theory is an artificial effect caused by the oversimplified form of the wavefunction. The singlet state of the D6h isomer has diradical character, and it is the lowest energy state. The triplet states of the D6h and D2d isomers are 34 and 92 kJ/mol and the singlet state of the D2d isomer is 148 kJ/mol higher in energy than the D6h singlet state.

AB - The role of electron correlation in the five lowest energy isomers of C36 fullerene is studied using the CASSCF method with single and multireference MP2 theories. It is shown that the distortion of the D6h isomer at HF levels of theory is an artificial effect caused by the oversimplified form of the wavefunction. The singlet state of the D6h isomer has diradical character, and it is the lowest energy state. The triplet states of the D6h and D2d isomers are 34 and 92 kJ/mol and the singlet state of the D2d isomer is 148 kJ/mol higher in energy than the D6h singlet state.

UR - https://www.scopus.com/pages/publications/0037179460

U2 - 10.1016/S0009-2614(02)01117-X

DO - 10.1016/S0009-2614(02)01117-X

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SN - 0009-2614

VL - 362

SP - 380

EP - 386

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

A study of the isomers of C₃₆ fullerence using single and multiference MP2 perturbation theory

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