Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-...H2O and Cl-...D2O Complexes
1.
SYSNO ASEP
0181511
Druh ASEP
J - Článek v odborném periodiku
Zařazení RIV
J - Článek v odborném periodiku
Poddruh J
Ostatní články
Název
Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-...H2O and Cl-...D2O Complexes
Tvůrce(i)
Roeselová, Martina (UFCH-W) Mucha, Martin (UFCH-W) Schmidt, B. (DE) Jungwirth, Pavel (UFCH-W)
Zdroj.dok.
Journal of Physical Chemistry A. - : American Chemical Society
- ISSN 1089-5639
Roč. 106, - (2002), s. 12229-12241
Poč.str.
13 s.
Jazyk dok.
eng - angličtina
Země vyd.
US - Spojené státy americké
Klíč. slova
water clusters ; molecular dynamics ; vibrational spectroscopy
Vědní obor RIV
CF - Fyzikální chemie a teoretická chemie
CEP
LN00A032 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy
CEZ
AV0Z4040901 - UFCH-W
Anotace
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.
