TY - JOUR
T1 - C2H2CO 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. This study has been supported in part by the National Science Foundation under Grant No. CHE-9002748.
PY - 1992/5/1
Y1 - 1992/5/1
N2 - Three equilibrium conformers are identified for the C2H2CO complex. Coupled-cluster calculations with the first-order correlation orbitals indicate that the two linear structures, i.e. carbon- and oxygen-bonded, are isoenergetic and should coexist in the gas phase. However, due to smaller internal flexibility, the carbon-bonded complex should have a more definite structure.
AB - Three equilibrium conformers are identified for the C2H2CO complex. Coupled-cluster calculations with the first-order correlation orbitals indicate that the two linear structures, i.e. carbon- and oxygen-bonded, are isoenergetic and should coexist in the gas phase. However, due to smaller internal flexibility, the carbon-bonded complex should have a more definite structure.
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U2 - 10.1016/0009-2614(92)85452-G
DO - 10.1016/0009-2614(92)85452-G
M3 - Article
AN - SCOPUS:0010257936
VL - 192
SP - 199
EP - 204
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 2-3
ER -