arXiv subjects

Alexander Matro

Publications and source records attributed to Alexander Matro.

2 recordsLinked to original sources

arXiv1996

Computational Study of the Structure and Thermodynamic Properties of Ammonium Chloride Clusters Using a Parallel J-Walking Approach

The thermodynamic and structural properties of (NH$_4$Cl)$_n$ clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations are then used to compute the constant-volume heat capacity for each cluster size over a wide temperature range. To carry out these simulations a new parallel algorithm is developed using the Parallel Virtual Machine (PVM) software package. Features of the cluster potential energy surfaces, such as energy differences among isomers and rotational barriers of the ammonium ions, are found to play important roles in determining the shape of the heat capacity curves.

chem-ph↗

arXiv1994

Theoretical Study of Time-Resolved Fluorescence Anisotropy from Coupled Chromophore Pairs

Calculations of time-resolved fluorescence anisotropy from a pair of chromophores coupled by an excitation transfer interaction are presented. For the purpose of investigating the effects of nuclear motion on the energy transfer and anisotropy, an illustrative model is developed that provides each chromophore with a single intramolecular vibrational mode. Account is taken of non-instantaneous excitation and time- and frequency-resolved detection. Effects of excitation pulse duration, detection window duration and frequency resolution, and excitation transfer coupling strength on the time-resolved anisotropy are examined in detail. Effects of vibrational relaxation and dephasing are also examined using a simplified Redfield description of the effects of coupling to a thermal bath.

chem-ph↗