Research Papers in Physics and Astronomy

 

Date of this Version

July 1966

Comments

Published by American Institute of Physics. J. Chemical Physics 45, 364 (1966). ©1966 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

The use of the exact solutions of the one-electron—two-nucleus problem as a basis set of functions for SCF calculations is investigated for the HeH + ion. The calculations are made with both scaled and non-scaled functions. The best energy obtained here is –3.345 a.u. at an internuclear distance of 1.40 a.u. The conclusion is that these functions form an only moderately good basis set for such calculations. Their conditioning to the problem can only partially overcome their lack of completeness when continuum states are omitted. ©1966 American Institute of Physics

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