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C2H2CO complex. Ab initio calculations with the coupled-cluster method and first-order correlation orbitals

✍ Scribed by Ludwik Adamowicz

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
459 KB
Volume
192
Category
Article
ISSN
0009-2614

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✦ Synopsis

Three equilibrium conformers are identified for the &Hz-CO 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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