The (2p2)3Pstate of Hminus;and the convergence of the CI series

摘要

A sequence of increasingly accurate configuration interaction (CI) wave functions is used to discuss binding and the convergence of the CI series for the (2p2)3Pstate of Hminus;. We get an upper bound energyEu=minus;0.1thinsp;253thinsp;547thinsp;166 a.u.(H), the lowest yet obtained, lying within an estimated 0.4thinsp;mgr;hartree from the exact eigenvalue of Schrouml;dingerrsquo;s nonrelativistic equation. The angular energy limits define angular energy increments Dgr;Elwhich follows the formula Dgr;Elquest;0.18 (l+1/2)minus;7a.u. forlquest;4. Five or eighty per cent of binding is obtained with a threehyphen;term PSgr;=c1(2p)2+c2(2pprime;)2+c3(3d)2depending on whether the 2p,2pprime;, and 3dorbitals are energy optimized STOrsquo;s or accurate natural orbitals, respectively.