Ab initio electronic structure calculati
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M.A. Vincent; J.N.L. Connor; Mark S. Gordon; George C. Schatz
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Article
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1993
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Elsevier Science
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English
⚖ 643 KB
Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates fo