Theoretical Investigation of (E)-2-((Phenylimino)methyl)phenol Molecules

A dynamical ( e , 2 e ) investigation of the

A Theoretical Investigation for Electronics Structure of Mg(Bio2)2 Semiconductor Using First Principle Approach

The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...

Experimental and theoretical investigation of the Stark effect for trapping cold molecules: application to nitric oxide

As part of an ongoing investigation of cold-molecule collisions involving nitric oxide (NO), we here theoretically assess the firstand second-order perturbation-theory approximations to the Stark shifts; such approximations have been used almost exclusively in previous published research on NO in external electric fields. We perform this assessment by comparison to Stark shifts from the corresp...

Femtosecond photodesorption of small molecules from surfaces: a theoretical investigation from first principles.

A microscopic model for the excitation and relaxation processes in photochemistry at surfaces is developed. Our study is based on ab initio calculations and the surrogate Hamiltonian method treating surface electron-hole pairs as a bath of two-level systems. Desorption probabilities and velocities in the experimentally observed range are obtained. The excited state lifetime is calculated, and a...

Theoretical study of magnetic susceptibility and optical activity of small molecules containing one chiral center

In the first part of this work, correlation between optical activity and elements of magnetic susceptibility tensor (MST) for five classes of model small molecules containing a single chiral center has been studied using quantum computational techniques at DFT-B3LYP level of theory with 6-311G basis set. Several molecular properties are used to reduce the MST elements prior to the examination o...