Generalized quantum mechanical two-centre problems. IV. On the accuracy of simple LCAO approximations for H 2 + states and the Eckart criterion期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Generalized quantum mechanical two-centre problems. IV. On the accuracy of simple LCAO approximations for H 2 + states and the Eckart criterion

Authors:	Klaus Helfrich

Institution:	(1) I. N. Stranski-Institute of Physical and Theoretical Chemistry, Technical University of Berlin, Ernst Reuter-Platz 7, D-1000 Berlin 10

Abstract:	If x denotes an exact solution of the quantum mechanical two centre Coulomb problem, we optimize a normalized LCAO approximation by making the overlap S = (x¦) a maximum. In this context we study how a weight factor (r_ar_b)^–1 in the definition of the inner product changes the approximation and the expectation value of electronic energy. Finally we compare the lower bound given by the Eckart criterion with the exact overlap. Results are reported for H ₂ ⁺ states 1s_g and 2p_u.Dedicated to Professor Hermann Hartmann on occasion of his 70th birthday on May 4th, 1984

Keywords:	H ₂ ⁺ exact overlap of LCAO approximations with exact solutions Eckart criterion
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