Dissociative photodetachment ~DPD! of the molecular anion HOCO is used to probe the potential energy surface for the OH1CO→H1CO2 reaction. The HOCO anion, formed by electron impact on an expansion of CH41N2O1CO, is characterized for the first time in these experiments by photoelectron spectroscopy and photoelectron angular distribution measurements. Photodetachment of HOCO is found to produce H...

Despite considerable advances in computing power, atomistic simulations under nonperiodic boundary conditions, with Coulombic electrostatic interactions and in systems large enough to reduce finite-size associated errors in thermodynamic quantities to within the thermal energy, are still not affordable. As a result, periodic boundary conditions, systems of microscopic size and effective electro...

in the present work, dft calculations are employed to obtain the optimized structures of 4-acyl pyrazolone tautomers (19 tautomers) using b3lyp/6-311++g** calculations. inaddition, molecular parameters, ir frequencies and relative energies are extracted for alltautomers. the existence of aromatic ring, keto tautomer (versus enol tautomer), n-h bond(versus c-h bond) and c=n double bond (versus n...

Femtosecond time-resolved velocity map imaging experiments are reported on several vibronic levels of the second absorption band (B-band) of CH3I, including vibrational excitation in the ν2 and ν3 modes of the bound R1(E) Rydberg state. Specific predissociation lifetimes have been determined for the 20 and 3 1 0 vibronic levels from measurements of time-resolved I*( P1/2) and CH3 fragment image...

In the present paper we report on an analysis of the fine structure of the first excited quartet T2g of Mn4+ ions which occupy the octahedral site in the Cs2GeF6 host crystal. The dynamic T2g⊗ (eg + t2g) Jahn–Teller effect is considered in details, including the Ham effect of the reduction of the spin-orbit splitting and displacements of the ligands due to the combined effect of the a1g and eg ...

This study aims to look at the role of remembrance in shaping mental health congregation Surau Asraful Amin Stabat District, Langkat Regency. Recitation a psychological view has great spiritual effect, namely as an addition sense faith, devotion, honesty, fortitude and maturity life. used qualitative research methods. Data collection was carried out using library method. method is conduct some ...

Inversional and rotational isomerization mecha'!lisms in N2H2 and CH2NH have been studied by an ab initio procedure including in the solute hamiltonian the reaction potential of a solvent mo. delled as a dielectric continuum. The basic computed quantity is a solution free energy parametrically dependent on the solute internal coordinates. The solvent effect, mainly related to the hybridization ...

In this paper we present the theory and implementation of the symmetry-adapted cluster (SAC) and symmetry-adapted cluster-configuration interaction (SAC-CI) method, including the solvent effect, using the polarizable continuum model (PCM). The PCM and SAC/SAC-CI were consistently combined in terms of the energy functional formalism. The excitation energies were calculated by means of the state-...

An approach is developed to obtain statistical properties similar to those of an infinite bulk system from computer simulations of a finite cluster. A rigorous theoretical formulation is given for the solvent boundary potential which takes the influence of the surrounding bulk into account. The solvent boundary potential is the configuration-dependent solvation free energy of an effective clust...

In this theoretical study, we focus on a kind of danunarane sapogenins. This molecule optimized in venoussolvent media such as heptao, carbontetrachloride, toluene. tetrahydrofurane, dichloroethane, ethanol, methanol,dimethylsulfoxide and water using the self-consistent reaction field model. This process depends on either thereaction potential function of the solvent or charge transfer operator...