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 donor/acceptor energy mismatch and vibrational coupling strength dependences of interionic vibrational energy transfer kinetics in electrolyte aqueous solutions were investigated with ultrafast multiple-dimensional vibrational spectroscopy. An analytical equation derived from the Fermi's Golden rule that correlates molecular structural parameters and vibrational energy transfer kinetics was...

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...

A simple model to predict the directionality of vibrational energy flow at molecular level is presented. This model is based on a vibrational energy propagation analysis using ab intio molecular dynamics and the Fukui function and local softness reactivity indexes derived from DFT. By using this simple conceptual model we are giving a cogent rationale to previous theoretical and experimental re...

Ultrafast two dimensional infrared (2D IR) spectroscopy has been applied to probe the intermolecular vibrational energy exchange between two model molecules, benzonitrile and acetonitrile-(d3). The vibrational energy exchange between these two molecules is manifested through the growth of cross peaks in their 2D IR spectra. In experiments, their nitrile groups (CN) are not involved in the energ...

Quasiclassical, direct dynamics trajectories, calculated at the B3LYP/6-31G** level of the theory, have been used to study the energy transfer dynamics and collision-induced dissociation ~CID! of formaldehyde cation in collisions with Ne. Effects of varying collision energy were probed for ground state H2CO , and H2CO 1 with excitation in three different vibrational modes: n6 1 ~in-plane CH2 ro...

We present a crossed beam study of the title reaction over the collision energy range from 0.47 to 1.20 eV, over which the dynamics of particle transfer are direct. The data include vibrational state populations and vibrational-state dependent angular distributions. Over the entire collision energy range, the product vibrational state distributions are inverted, and the extent of that inversion...

In a previous paper (J. Chem. Phys. 131, 044511 (2009)), it has been shown that on ultrashort length and time scales, the speed of vibrational energy transport along a molecular chain is limited by intrasite vibrational relaxation rather than the actual inter site propagation. However, since intrasite vibrational relaxation is length independent, the inter site propagation rate is expected to b...