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An ab initio study of the structure, torsional potential energy function, and electric properties of disilane, ethane, and their deuterated isotopomers

โœ Scribed by Puzzarini, Cristina; Taylor, Peter R.

Book ID
121725263
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
256 KB
Volume
122
Category
Article
ISSN
0021-9606

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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 b