The structures of SiGenSc0/− (n = 3, 4) clusters were investigated by a combination quantum chemical calculations, including the genetic algorithm (GA), Perdew-Burke-Ernzerhof PBE functional, and coupled- cluster calculations (CCSD(T)). geometrical structure, relative energy, harmonic vibrational frequency, adiabatic detachment energies reported. functional is in good agreement with CCSD(T) met...

A diabatic representation is convenient in the study of electronically nonadiabatic chemical reactions because the diabatic energies and couplings are smooth functions of the nuclear coordinates and the couplings are scalar quantities. A method called the fourfold way was devised in our group to generate diabatic representations for spin-free electronic states. One drawback of diabatic states c...

The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules that have open-shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest ...

This note is an account of some developments in an effort to find a description of the present stock of elementary particles within the framework of the theory of quantized fields’. The theory of fields suggests that the spin values of $5 for F(ermi)-D(irac) fields, and of 0 and 1 for B(ose)-E(instein) fields are not only exceptional in their simplicity but. are likely to be unique in the possi...

blackberry diversity is high in iran due to its wild and natural populations especially in south of caspian sea. however it has not been investigated before. the goal of this work was to evaluate some wild populations of black berry in mazandaran province of iran. at first, region and then location of blackberries plants identified and the traits of leaf, stem, spin, flower, fruit quantity and ...