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Theoretical studies of C5 with first-order correlation orbitals and the coupled cluster method

✍ Scribed by Ludwik Adamowicz; Joe Kurtz

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 475 KB
Volume: 162
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87056-3

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✦ Synopsis

The many-body perturbation theory and the coupled cluster method with first-order correlation orbitals are used to study the structure of the linear Cs molecule. Calculations produce the equilibrium geometry with the outer and inner bond lengths equal to 1.294 and 1.287 A, respectively. This corresponds to the equilibrium rotation constant, B,, of 0.08442 cm-'.

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