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An ab initio study on the equilibrium structure and torsional potential energy function of hydrogen peroxide

✍ Scribed by Jacek Koput

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 472 KB
Volume: 236
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00246-z

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✦ Synopsis

The molecular parameters of hydrogen peroxide, H.,O:, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T), and basis sets of doubleto quadruple-zeta quality. With the larogest basis set employed, cc-pVQZ, the equilibrium parameters are determined to be: r(OO) = 1.4525 A, r(OH) = 0.

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