Study of the conformation of the dilithioacetylene molecule

Andrzej Jaworski; Willis B. Person; Ludwik Adamowicz; Rodney J. Bartlett

doi:10.1002/qua.560320762

Study of the conformation of the dilithioacetylene molecule

Andrzej Jaworski, Willis B. Person, Ludwik Adamowicz, Rodney J. Bartlett

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2 Scopus citations

Abstract

The conformation of the dilithioacetylene molecule has been investigated up to the CCSD+T(CCSD) level with the 6‐311G*(*) basis. The geometry of the molecule has been fully optimized on the SCF and MBPT(2) levels with a variety of basis sets. It has been found that the equilibrium geometry is rather sensitive to the choice of the basis. Calculations on the CCSD+T(CCSD) level have shown that, although the second‐order MBPT energy term destabilized the planar structure, the sum of the higher order corrections slightly stabilized this form. The planar doubly bridged (D_2h) structure is predicted to be the most stable one.

Original language	English (US)
Pages (from-to)	613-621
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	32
Issue number	21 S
DOIs	https://doi.org/10.1002/qua.560320762
State	Published - Mar 12 1987
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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abstract = "The conformation of the dilithioacetylene molecule has been investigated up to the CCSD+T(CCSD) level with the 6‐311G*(*) basis. The geometry of the molecule has been fully optimized on the SCF and MBPT(2) levels with a variety of basis sets. It has been found that the equilibrium geometry is rather sensitive to the choice of the basis. Calculations on the CCSD+T(CCSD) level have shown that, although the second‐order MBPT energy term destabilized the planar structure, the sum of the higher order corrections slightly stabilized this form. The planar doubly bridged (D2h) structure is predicted to be the most stable one.",

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AU - Jaworski, Andrzej

AU - Person, Willis B.

AU - Adamowicz, Ludwik

AU - Bartlett, Rodney J.

PY - 1987/3/12

Y1 - 1987/3/12

N2 - The conformation of the dilithioacetylene molecule has been investigated up to the CCSD+T(CCSD) level with the 6‐311G*(*) basis. The geometry of the molecule has been fully optimized on the SCF and MBPT(2) levels with a variety of basis sets. It has been found that the equilibrium geometry is rather sensitive to the choice of the basis. Calculations on the CCSD+T(CCSD) level have shown that, although the second‐order MBPT energy term destabilized the planar structure, the sum of the higher order corrections slightly stabilized this form. The planar doubly bridged (D2h) structure is predicted to be the most stable one.

AB - The conformation of the dilithioacetylene molecule has been investigated up to the CCSD+T(CCSD) level with the 6‐311G*(*) basis. The geometry of the molecule has been fully optimized on the SCF and MBPT(2) levels with a variety of basis sets. It has been found that the equilibrium geometry is rather sensitive to the choice of the basis. Calculations on the CCSD+T(CCSD) level have shown that, although the second‐order MBPT energy term destabilized the planar structure, the sum of the higher order corrections slightly stabilized this form. The planar doubly bridged (D2h) structure is predicted to be the most stable one.

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Study of the conformation of the dilithioacetylene molecule

Abstract

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