the effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at b3lyp/6-311++g**//b3lyp/6-31+g* level. the singlet-triplet energy gaps, δes-t , values for all the above speciesincrease through fluorinated up, δes-ts and δehomo–lumos support the stability of the singlet statesinspite of...

in this letter we have proposed a new regularization scheme to deal with the divergent integralsoccurring in the quantum mechanical problem of calculating the bound state energy of the delta-functionpotential in two and three dimensions. based on the schwinger parameterization technique we argue thatthere are no infinities even in d dimensions. in this way we were able to compare our proposal w...

the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...

Vibration-rotation and pure rotational data in the X2Σ+ ground state and electronic data from the A2Π – X2Σ+ and B2Σ+ − X2Σ+ transitions of CaH and CaD were used in the quantum-mechanical direct-potential-fit (DPF) analysis to determine an analytic potential energy function for the X2Σ+ ground state of CaH, and a radial correction function for the CaD isotopologue. The potential energy function...

In the present work, the exact diagonalization method had been implemented to calculate the ground state energy of shallow donor impurity located at finite distance along the growth axis in GaAs/AlGaAs heterostructure in the presence of a magnetic field taken to be along z direction. The impurity binding energy of the ground state had been calculated as a function of confining frequency and mag...