An ab initio study on the equilibrium st
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Jacek Koput
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Article
📅
1995
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Elsevier Science
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English
⚖ 472 KB
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