Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization.

Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization. Research Abstract Details 

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Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization. Abstract Text:

Ankan Paul,Yukio Yamaguchi,Henry F Schaefer,Ankan Paul,Yukio Yamaguchi,Henry F Schaefer,

The observation of several metal cyanides and isocyanides in interstellar space has raised much interest these molecules. Optimum molecular structures, harmonic vibrational frequencies, and dipole moments of the ground electronic states (X1Sigma+), triplet excited states, and open shell singlet excited states of CuCN and CuNC were determined using different levels of nonrelativistic and scalar relativistic (Douglas-Kroll) [Ann. Phys. 82, 89 (1979)] coupled cluster theory in conjunction with atomic natural orbital basis sets and correlation consistent basis sets. For the relativistic computations the specially contracted correlation consistent Douglas-Kroll (DK) basis sets were used. Moreover, barriers to isomerization from CuCN to CuNC were computed. The predicted structures of the X1Sigma+ state for CuCN are re(Cu-C)=1.826 A and re(C-N)=1.167 A, at the most sophisticated level of theory, the scalar relativistic DK-CCSD(T)/cc-pVQZ(DK) method. These results are in excellent agreement with the experimentally determined Cu-C bond length of 1.829 A and C-N bond distance of 1.162 A. At the same level of theory, the zero-point corrected barrier to isomerization from CuCN to CuNC is estimated to be 14.7 kcal mol(-1), and the cyanide is more stable than the isocyanide by 11.5 kcal mol(-1). For both CuCN and CuNC the 3Sigma+ state is the lowest lying excited electronic state. At the DK-CCSD/cc-pVQZ(DK) level of theory, the energetic ordering of excited states of CuCN and CuNC is X1Sigma+

Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization. Publishing Authors By Initials

A Paul,Y Yamaguchi,HF Schaefer,A Paul,Y Yamaguchi,HF Schaefer,

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Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 127

Page Numbers: 154324

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ISSN: 0021-9606

DAY: 21

MONTH: Oct

YEAR: 2007

Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Coupled cluster investigation on the low-lying electronic states of CuCN and CuNC and the ground state barrier to isomerization.

AFFILIATION: Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA.

Country: United States

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MEDLINETA: J Chem Phys

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