Calculation of One-Electron Wave Functions and Energy Levels of N-Butane Molecule on the Basis of Slater Atomic Orbitals

Abstract

It is known that the application of the group theory greatly simplifies the problems of polyatomic systems possessing to any space symmetry. The symmetry properties of such systems are their most important characteristics. In such systems, the Hamilton operator is invariant under unitary symmetry transformations and rearrangements of identical particles in the coordinate system. This allows to obtain information about the character of one-electron wave functions — molecular orbitals — the considered system, i.e. to symmetrise the original wave functions without solving the Schrödinger equation.

On the Exact Evaluation of Intermolecular Electrostatic Interaction Energy in a Molecular Coordinate System

“…The main goal of this study is to calculate the basic two-center Coulomb integrals over STOs using auxiliary functions occurring in intermolecular electrostatic interaction energies. In addition, as can be seen from the studies of Guseinov [39][40][41][42][43][44][45][46], the calculations of the multi-center molecular integrals occurring in the CHFR equations can be reduced to the basic two-center Coulomb integrals over STOs. Hence, fast and accurate analytical evaluations for basic two-center Coulomb integrals are very important in molecular structure calculations.…”

“…Hence, fast and accurate analytical evaluations for basic two-center Coulomb integrals are very important in molecular structure calculations. In the literature, there are several calculation methods for basic two-center Coulomb integrals which have allowed other scientists to improve their studies in this field [31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49]. When all the developments and different approximations are considered, the evaluation of the Coulomb interactions becomes more straightforward.…”