Line mixing effects in the Q branch of pure N2 isotropic Raman scattering are studied at room temperature using a classical trajectory method. It is the first study using an extended modified version of Gordon's classical theory of impact broadening and shift of rovibrational lines. The whole relaxation matrix is calculated using an exact 3D classical trajectory method for binary collisions of ...

The single switch trajectory surface hopping algorithm is tested for numerical simulations of a two-state three-mode model for the internal conversion of pyrazine through a conical intersection of potential energy surfaces. The algorithm is compared to two other surface hopping approaches, namely, Tully's method of the fewest switches [J. Chem. Phys. 93, 1061 (1990)] and the method by Voronin e...

The formation of extended defects in graphene from the coalescence of individual mobile vacancies can significantly alter its mechanical, electrical and chemical properties. We present the results of ab initio simulations which demonstrate that the strain created by multi-vacancy complexes in graphene determine their overall growth morphology when formed from the coalescence of individual mobil...

The electron-attached (EA) and ionized (IP) symmetry-adapted-cluster configuration-interaction (SAC-CI) methods and their equation-of-motion coupled-cluster (EOMCC) analogs provide an elegant framework for studying open-shell systems. As shown in this study, these schemes require the presence of higher-order excitations, such as the four-particle-three-hole (4p-3h) or four-hole-three-particle (...

in this paper, a new model based on kinetic theory of gases and longitude oscillations of metallic nanocluster on single carbon nanotube (cnt) in addition to phononvibrations of cnt on substrate is presented to describe the growth mechanism of ultra-long cnt in chemical vapor deposition (cvd).interaction between cnt and catalyst is investigated by lennard-jones potential. simulations demonstrat...

In this study, the combination of Phenergan C17H2ON2S, in which two aromatic rings are present, are attached to the rings at carbon position 5 and 13 halogens, and the changes in the asymmetric parameter, the convex constants, and the chemical displacement of the lateral carbon atoms are calculated. It shows that with the change of halogen based on the electrone...

In this paper, we present a switch based on coupling and resonance in thegraphene plate and rings operating at 10 THz. This structure consists of several layers ofHexagonal Boron Nitride (hBN), SiO2 and P+Si, such that graphene plates and rings areinside the hBN layer. The terahertz wave is incident from the upper part of the switchand Surface Plasmons (SPs) are excited ...

In this research at the first Afrin drug or and its fullerene derivative were optimized. Afrin is a nasal congestion drug that acts by contraction of the blood vessels of the arteries and veins. Afrin acts directly on the nasal vessels. Eclipse of the blood vessels in your nose and the sinuses causes the water to be collected and the nasal congestion is reduced. And this medicine is used for co...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...