Hydrogen Bonding of H2plus;to the He Atom: Energy Surface for Linear HeH2plus;

摘要

Using pseudonatural orbitals as a basis for the superposition of configurations (SOC), we have calculated the adiabatic potential energy surfaces for linear HeHHplus;and HHeHplus;. Except for the different basis set of Gaussian functions used, these calculations were carried out identically to one reported earlier for linear H3. It is found that HeHHplus;has a potential energy minimum sim;thinsp;5 kcal deep forRHeHthinsp;cong;thinsp;2.0a.u., andRHHthinsp;cong;thinsp;2.0a.u.This ldquo;hydrogen bondingrdquo; effect is given by the Hartreendash;Fock results and is little changed by SOC. HHeHplus;is found to have a high potential energy barrier of sim;thinsp;25 kcal for the symmetric complex,RHHethinsp;equals;thinsp;RHeHthinsp;cong;thinsp;2.1a.u.