The paper discusses the effect of quantum chaos on photon-echo signals of two-electronic-state molecular systems. The temporal profile of photon-echo signals is shown to reveal key information about nuclear dynamics on the excited electronic state surface. Specifically, the suppression of echo signals at a particular value of the delay time tau1 between the first and second excitation pulses is...

We present a high-resolution analysis of the six electronic states that share the same dissociation limit with the second excited electronic state B in molecular iodine. These six states are coupled to the B state via hyperfine interactions. The four hyperfine parameters, CB, B, dB, and eqQB, are calculated with the available potential energy curves and wave functions constructed from the separ...

This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabi...

the main aim of this research is to survey deeply into the quality of electronic services offered by a selected group of state-owned banks in fars province by using bsc and fuzzy logic theory and to give some solutions to improve their services. therefore, the factors for assessing the electronic services were identified in research literature and were locate in bsc approach according to the ex...

Excited-state potentials of a short protonated Schiff base cation which serves as a model for the photoisomerization of retinal are computed by combining a semi-empirical ground-state adiabatic surface with excitation energies obtained using the time-dependent coupled electronic oscillator ~CEO! approach. Excited-state molecular dynamic simulation of the in-plane motion of cis-C5H6NH2 1 followi...

Ab initio simulations aimed at modelling and interpreting STM induced molecular isomerization of naphthalocyanine molecule are presented. Free energy profile, reaction path and activation energies were obtained using the metadynamics method in the frame of Car-Parrinello Molecular Dynamics (CPMD). We propose a multiscale model of the molecular switch process, based on the Ehrenfest Molecular Dy...

In this paper, efficient spectral modules and random number databases are developed for atomic and diatomic species for use in photon Monte Carlo (PMC) modeling of hypersonic nonequilibrium flow radiation. To model nonequilibrium flow conditions, the quasisteady state assumption was used to generate electronic state populations of atomic and diatomic gas species in the databases. For atomic spe...

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...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

A theoretical study of molecular, electronic, and vibrational properties of the first excited state of the phenoxyl radical, A 2B2, is presented. The calculated molecular geometries, vertical and adiabatic excitation energies, and harmonic vibrational frequencies are compared with analogous results obtained for the ground state. The calculated excitation energies correspond well to experimental...