This book presents a computational scheme for calculating the electronic properties of
crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is …

Four types of interactions are distinguished in physics: strong, electromagnetic, weak, and
gravitational. Strong interactions between protons and neu-trons result in the formation …

An attractive way to study intermolecular hydrogen bonding is to combine analysis of
experimental crystallographic data with ab initio—based energy calculations. Using the …

A new definition is suggested for basis set superposition error. Other sources of basis set
incompleteness error in the interaction energy are considered. Comparison is made with the …

Many-body interaction energies and anharmonic OH stretching frequencies havebeen
calculated for water in chain formations, in a ring structure, and in a tetrahedral arrangement …

The quantum chemical characterization of solid state systems is conducted with many
different approaches, among which the adoption of periodic boundary conditions to deal …

The structures, interaction energies, vibrational analysis, and electronic properties for
different urea− hydrogen peroxide (UHP) 1: 1 complexes have been studied. Density …

Abstract The conformational space of 1, 2‐ethanediol is studied on the basis of ab initio and
semiempirical calculations. All possible conformers are treated. The relative energies of the …

This book provides a comprehensive account, from first principles, of the methods of
numerical quantum mechanics, beginning with formulations and fundamental postulates …

The effect of the solvent on some specific properties of two solutes, N-methylformamide (1)
and methylformate (2), was examined making use of a continuous model for solutions in an …