Studies of molecular structures at or near their equilibrium configurations have long provided information on their geometry in terms of bond distances and angles. Far-from-equilibrium structures are relatively unknown-especially for complex systems-and generally, neither their dynamics nor their average geometries can be extrapolated from equilibrium values. For such nonequilibrium structures,...

The nondynamical correlation energy may be defined as the difference between full configuration interaction within the space of all valence orbitals and a single determinant of molecular orbitals ~Hartree–Fock theory!. In order to describe bond breaking, diradicals, and other electronic structure problems where Hartree–Fock theory fails, a reliable description of nondynamical correlation is ess...

In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

While one might assume that the force to break a chemical bond gives a measure of the bond strength, this intuition is misleading. If the force is loaded slowly, thermal fluctuations may break the bond before it is maximally stretched, and the breaking force will be less than the bond can sustain. Conversely, if the force is loaded rapidly it is more likely that the maximum breaking force is me...

UNLABELLED We perform first-principles calculations of mechanical and electronic properties of silicene under uniaxial strains. Poisson's ratio and the rigidity of silicene show strong chirality dependence under large uniaxial strains. The ultimate strains of silicene with uniaxial strain are smaller than those with biaxial strain. We find that uniaxial strains induce Dirac point deviation from...

From the chemical bond viewpoint, the second order nonlinear optical (NLO) responses of some typical borate crystals with various crystal structures have been quantitatively studied. The correlations between structural characteristics and second order NLO properties of selected borate crystals are discussed. Calculations show that the isolated BO3 infrastructure is advantageous for borate cryst...

This article reports the application of a recently proposed formalism of domain averaged Fermi holes to the problem of the localization of electron pairs in electron localization function (ELF) domains and its possible implications for the electron pair model of chemical bond. The main focus was on the systems, such as H2O or N2, in which the "unphysical" population of ELF domains makes the par...