Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-...H2O and Cl-...D2O Complexes
1.
SYSNO ASEP
0181511
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-...H2O and Cl-...D2O Complexes
Author(s)
Roeselová, Martina (UFCH-W) Mucha, Martin (UFCH-W) Schmidt, B. (DE) Jungwirth, Pavel (UFCH-W)
Source Title
Journal of Physical Chemistry A. - : American Chemical Society
- ISSN 1089-5639
Roč. 106, - (2002), s. 12229-12241
Number of pages
13 s.
Language
eng - English
Country
US - United States
Keywords
water clusters ; molecular dynamics ; vibrational spectroscopy
Subject RIV
CF - Physical ; Theoretical Chemistry
R&D Projects
LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ
AV0Z4040901 - UFCH-W
Annotation
We have modeled electron photodetachment spectra of Cl-...H2O and Cl-...D2O complexes using 3D quantum dynamical simulations on the three low-lying electronic states of the nascent neutral systems. Time-dependent quantum simulations combined with anionic and neutral stationary-state 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 long-lived 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 water rotation. These resonances form bands corresponding to water rotational states with a fine structure due to intermolecular stretch progressions.
