the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...

The dissociation dynamics of p-difluorobenzene–Ar and p-difluorobenzene–Ar have been investigated from the 5 level in S1 and the 292 level in D0 , respectively. The technique of velocity map imaging has been used to determine the translational energy release distributions. In the case of 5 p-difluorobenzene–Ar, dispersed fluorescence spectra provide the distribution of vibrational energy in the...

Experimental studies of underexpanded nitrogen jets [1], [2] discovered a delay of the rotational temperature TR compared to the translational one Tt in the expanding supersonic flow. The combined effect of the R-T relaxation, viscosity and thermal conductivity was analyzed by Riabov [3], [4], Lebed and Riabov [5], and Skovorodko [6]. A significant drop in the gas density downstream leads to a ...

, i.e. just above the dissociation threshold, was carefully examined. Rotational distribution observed was compared with statistical one calculated by phase space theory. Two distinct types of rotational distributions were found; one of them exhibits non-statistical distribution while the other is statistical one expected by phase space theory. In the case that a vibronic energy of the initial ...

Ecol = energy of collision, eV j, j 0 = initial and final rotational quantum numbers K = bound–bound transition rate, cm∕s ni = number density of O2 rovibrational level i, cm−3 nO = number density of atomic oxygen, cm−3 T, Tvib = translational, vibrational, and rotational temperatures, K v, v 0 = initial and final vibrational quantum numbers σ = cross section, Å τvib, τrot = vibrational and rot...

Calculations are reported on the rotation-vibration energy levels of ammonia with associated transition intensities. A potential energy surface obtained from coupled cluster CCSD(T) calculations and subsequent fitting against experimental data is further refined by a slight adjustment of the equilibrium geometry, which leads to a significant improvement in the rotational energy level structure....

Quantum close-coupling scattering calculations of rotational energy transfer in the vibrationally excited CO due to collisions with He atom are presented for collision energies between 10−5 and 1000 cm−1 with CO being initially in the vibrational level =2 and rotational levels j=0,1 ,4, and 6. The He–CO interaction potential of Heijmen et al. J. Chem. Phys. 107, 9921 1997 was adopted for the ca...