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Ab initio calculations including electron correlation, and mindo/3 calculations on the system C2H+7

✍ Scribed by Hans-Joachim Köhler; Hans Lischka


Book ID
107731650
Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
438 KB
Volume
58
Category
Article
ISSN
0009-2614

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C2H2CO complex. Ab initio calculations
✍ Ludwik Adamowicz 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 459 KB

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 fl