NNO-HCN complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals

Ludwik Adamowicz

doi:10.1016/0301-0104(92)87044-A

NNO-HCN complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals

Ludwik Adamowicz

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Abstract

Four equilibrium conformers are identified for the NNO-HCN complex. Coupled cluster calculations with the first-order correlation orbitals indicate that the oxygen-hydrogen-bonded linear structure has the lowest energy, by 0.26 kcal/mol lower, than the experimentally characterized "slipped parallel" structure. The result lends support to suggestions that there should be at least two stable isomers of NNO-HCN in the gas phase.

Original language	English (US)
Pages (from-to)	281-286
Number of pages	6
Journal	Chemical Physics
Volume	165
Issue number	2-3
DOIs	https://doi.org/10.1016/0301-0104(92)87044-A
State	Published - Sep 15 1992

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{a1c10793289c4b4da5c661e49c6b7d61,

title = "NNO-HCN complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals",

abstract = "Four equilibrium conformers are identified for the NNO-HCN complex. Coupled cluster calculations with the first-order correlation orbitals indicate that the oxygen-hydrogen-bonded linear structure has the lowest energy, by 0.26 kcal/mol lower, than the experimentally characterized {"}slipped parallel{"} structure. The result lends support to suggestions that there should be at least two stable isomers of NNO-HCN in the gas phase.",

author = "Ludwik Adamowicz",

note = "Funding Information: The author is grateful to Professor S.G. Kukolich for suggestingt he topic of this study and for stimulating discussions. Also many thanks to Mark Roehrig for his scientific input to this work. This study has been supported by the National Science Foundation under Grant No. CHE-9002748.",

year = "1992",

month = sep,

day = "15",

doi = "10.1016/0301-0104(92)87044-A",

language = "English (US)",

volume = "165",

pages = "281--286",

journal = "Chemical Physics",

issn = "0301-0104",

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number = "2-3",

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TY - JOUR

T1 - NNO-HCN complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals

AU - Adamowicz, Ludwik

N1 - Funding Information: The author is grateful to Professor S.G. Kukolich for suggestingt he topic of this study and for stimulating discussions. Also many thanks to Mark Roehrig for his scientific input to this work. This study has been supported by the National Science Foundation under Grant No. CHE-9002748.

PY - 1992/9/15

Y1 - 1992/9/15

N2 - Four equilibrium conformers are identified for the NNO-HCN complex. Coupled cluster calculations with the first-order correlation orbitals indicate that the oxygen-hydrogen-bonded linear structure has the lowest energy, by 0.26 kcal/mol lower, than the experimentally characterized "slipped parallel" structure. The result lends support to suggestions that there should be at least two stable isomers of NNO-HCN in the gas phase.

AB - Four equilibrium conformers are identified for the NNO-HCN complex. Coupled cluster calculations with the first-order correlation orbitals indicate that the oxygen-hydrogen-bonded linear structure has the lowest energy, by 0.26 kcal/mol lower, than the experimentally characterized "slipped parallel" structure. The result lends support to suggestions that there should be at least two stable isomers of NNO-HCN in the gas phase.

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U2 - 10.1016/0301-0104(92)87044-A

DO - 10.1016/0301-0104(92)87044-A

M3 - Article

AN - SCOPUS:0040490941

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VL - 165

SP - 281

EP - 286

JO - Chemical Physics

JF - Chemical Physics

IS - 2-3

ER -

NNO-HCN complex. Ab initio calculations with the coupled cluster method and first-order correlation orbitals

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