Ab InitioStudies onBeHplus;lpar;X1Sgr;plus;rpar;

摘要

A 38hyphen;configuration wavefunction was calculated forBeHplus;lpar;X1Sgr;plus;rpar;atRthinsp;equals;thinsp;2.48bohr, the experimental equilibriumRdistance, to give an energy of minus;thinsp;14.92196 hartree and an electric moment of 1.578 a.u. This function gave 79percnt; of the binding energy and 73percnt; of the correlation energy. Comparative studies were made with the important zerothhyphen;order configurations,Beplus;lpar;2Srpar;Hlpar;2Srpar;,Beplus;lpar;2Prpar;Hlpar;2Srpar;,Be2plus;lpar;1Srpar;Hminus;lpar;1Srpar;, andBelpar;1Srpar;Hplus;, and with previous work on theLiHlpar;X1Sgr;plus;rpar;molecule. The polar nature of BeHplus;appears to be best described in terms of a valencehyphen;bond picture, wherelpar;2sndash;2pgurpar;hybridization amply explains the charge transfer.