Abstract
A wide range of molecular sizes and shapes has led to the development of numerous special techniques adapted to specific types of molecules, but in one form or another most methods employ the molecular–orbital approach with the linear combination of atomic orbitals approximation. They may therefore be regarded as variants of the Roothaan procedure for solving the Hartree–Fock equations. This chapter discusses some of the methods such as molecule H 2 + , which consists of two protons and a single electron; symmetry considerations for H 2 + ; diatomic and linear molecules; hybrid orbitals; and the π-electron approximation. The Hamiltonian of the hydrogen molecule ion is invariant under the transformations of the symmetry group. The addition of an electron to H 2 + to form H 2 , as in the analogous atomic case, requires consideration of effects because of electron repulsion and the Pauli principle.
Published Version
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