A CASSCF-CI study of the ground and low-
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Wolfgang P. Kraemer; Wolfram Koch
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Article
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1993
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Elsevier Science
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English
β 578 KB
Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation