Quantumhyphen;Mechanical Integrals over Gaussian Atomic Orbitals

摘要

Formulas for the onehyphen;, twohyphen;, threehyphen;, and fourhyphen;center energy integrals are derived using the general class of singlehyphen;particle Gaussian atomic orbitalskhgr;equals;xiyjzkthinsp;explsqb;minus;lpar;agr;1x2plus;agr;2y2plus;agr;3z2rpar;rsqb;.The overlap, kinetic energy, and dipole moment integrals are given in closed form. The potential energy integrals require a onehyphen;dimensional numerical quadrature. A technique due to Singer was used in obtaining these latter formulas.