Time-dependent wave packet state-to-state dynamics of H/D + HCl/DCl reactions.

Quantum mechanical calculations of state-to-state cross sections and rate constants for the F + DCl → Cl + DF reaction.

We present accurate state-to-state quantum wave packet calculations of integral cross sections and rate constants for the title reaction. Calculations are carried out on the best available ground 1(2)A' global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged state-to-state reaction cross sections have been calculated for collision energies up...

Chemical reactivity of ultracold polar molecules: investigation of H + HCl and H + DCl collisions

Quantum scattering calculations are reported for the H + HCl(v, j = 0) and H + DCl(v, j = 0) collisions for vibrational levels v = 0− 2 of the diatoms. Calculations were performed for incident kinetic energies in the range 10 − 10 eV, for total angular momentum J = 0 and s-wave scattering in the entrance channel of the collisions. Cross sections and rate coefficients are characterized by resona...

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates.

The S-matrix for a scattering system provides the most detailed information about the dynamics. In this work, we discuss the calculation of S-matrix elements for the A+BC-->AB+C, AC+B type reaction. Two methods for extracting S-matrix elements from a single wave packet in reactant Jacobi coordinates are reviewed and compared. Both methods are capable of extracting the state-to-state attributes ...

Dynamics of the reactions of O ( 1 D ) with HCl , DCl , and Cl 2

Femtosecond study of Cu(H(2)O) dynamics.

The short-time nuclear dynamics of Cu(H(2)O) is investigated using femtosecond photodetachment-photoionization spectroscopy and time-dependent quantum wave packet calculations. The Cu(H(2)O) dynamics is initiated in the electronic ground state of the complex by electron photodetachment from the Cu(-)(H(2)O) complex, where hydrogen atoms are oriented toward Cu. Several time-resolved resonant mul...