the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition ...

Vibrational and rotational energy relaxation in liquids are studied by means of computer simulations. As a precursor for studying vibrational energy relaxation of a solute molecule subsequent to the formation of a chemical bond, the validity of the classical Bersohn-Zewail model for describing the intramolecular dynamics during photodissociation is investigated. The apparent agreement with quan...

In this work, we explore the use of the semiclassical initial value representation (SC-IVR) method with first-principles electronic structure approaches to carry out classical molecular dynamics. The proposed approach can extract the vibrational power spectrum of carbon dioxide from a single trajectory providing numerical results that agree with experiment and quantum calculations. The computat...

The photoelectron spectra of FeO and FeO2 2 are obtained at 3.49 eV photon energy. Transitions to the ground state ~D! and three low-lying excited states ~S, S, and D! of FeO are observed. The two low-spin excited states found at 6770 and 8310 cm above the ground state, respectively, have not been observed before. The two S states, characteristic of detachment of a nonbonding electron from the ...

We present cross sections for rotational, vibrational, and fine-structure transitions in He–CaH(S) collisions at cold and ultracold temperatures calculated using the ab initio potential energy surface reported in the preceding paper. Rotational quenching is fast, vibrational quenching is slow. The spin-rotational interaction, although small and having no influence at temperatures above 10 K, ch...

• This paper describes a computational study of the thermal and chemical nonequilibrium occuring in a rapidly expanding flow of high-temperature air transported as a free jet from an orifice into lowdensity stationary air. Translational, rotational, vibrational and electron temperatures are treated separately, and in particular the vibrational temperatures are individually treated; a multi-vibr...

We present a femtosecond broad-band fluorescence up-conversion study of the vibrational relaxation dynamics of two UV chromophores, 2,5-diphenyloxazole (PPO) and para-terphenyl (pTP), pumped with a large excess of vibrational energy (>2000 cm(-1)). The band narrowing of the transient fluorescence spectrum reflects a biphasic cooling process in a few hundreds of fs and a few ps. In the sub-ps re...

Vibrational energy relaxation (VER) of diatomics following collisions with the surrounding medium is an important elementary process for modeling high-temperature gas flow. VER is characterized by two parameters: the vibrational relaxation time τvib and the state relaxation rates. Here the vibrational relaxation of CO(ν=0←ν=1) in Ar is considered for validating a computational approach to deter...