Roeselova, M. and Mucha, M. and Schmidt, B. and Jungwirth, P. (2002) Quantum dynamics and spectroscopy of photodetachment in Cl...H2O and Cl...D2O complexes. J. Phys. Chem. A, 106 (51). pp. 1222912241.

PDF
 Published Version
Available under License Creative Commons Attribution Noncommercial. 375kB 
Official URL: http://dx.doi.org/10.1021/jp0216171
Abstract
We have modeled Zero Electron Kinetic Energy (ZEKE) spectra of Cl…H2O and Cl…D2O complexes using 3D quantum dynamical simulations on the three lowlying electronic states of the nascent neutral systems. Timedependent quantum simulations combined with anionic and neutral stationarystate calculations by imaginary time propagation allowed for a detailed interpretation of the spectral features in terms of the underlying dynamics. Because of large differences between the anionic and neutral potential surfaces, the systems are found after electron photodetachment primarily high above the dissociation threshold. Nevertheless, pronounced longlived resonances are observed, particularly for the lowest neutral state, reflecting the fact that a significant portion of the excess energy is initially deposited into nondissociative modes, that is, to (hindered) water rotation. These resonances form bands corresponding to water rotational states with a fine structure due to intermolecular stretch progressions. Comparison is made to experimental zero electron kinetic energy (ZEKE) spectra of the I…H2O complex, where analogous anharmonic vibrational progressions have been observed.
Item Type:  Article 

Subjects:  Mathematical and Computer Sciences > Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group 
ID Code:  74 
Deposited By:  Admin Administrator 
Deposited On:  03 Jan 2009 20:20 
Last Modified:  03 Mar 2017 14:39 
Repository Staff Only: item control page