A theoretical investigation of the excited states of the H2O2 molecule |
| |
| Affiliation: | 1. Mines Douai, Département Sciences de l’Atmosphère et Génie de l’Environnement (SAGE), 59508 Douai, France;2. Université Lille Nord de France, 59500 Lille, France;3. Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331, Université de Reims, 51687 Reims, France;4. Université Lille, CNRS, UMR 8522, PC2A-Physicochimie des Processus de Combustion et de l’Atmosphère, F-59000 Lille, France;1. State Key Laboratory of Pollution Control and Resource Reuse, School of Environment, Nanjing University, Nanjing 210023, PR China;2. Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming 650500, PR China;3. Faculty of Chemical Science and Engineering, Yunnan University, Kunming 650504, PR China;1. Berliner Wasserbetriebe, Labor/FE, Motardstraße 35, 13629 Berlin, Germany;2. Freie Universität Berlin, Hydrogeologie, Malteserstraße 74-100, 12249 Berlin, Germany;3. Technische Universität Berlin, Institut für Technischen Umweltschutz, Straße des 17 Juni 135, 10623 Berlin, Germany;4. Helmholtz Centre for Environmental Research – UFZ, Department of Analytical Chemistry, Permoserstrasse 15, 04318 Leipzig, Germany;1. Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China;2. Beijing Weather Modification Office, Beijing 100085, China |
| |
| Abstract: | Ab initio calculations for a series of excited states of the H2O2 molecule have been performed in order to discuss some recent photofragmentation experiments with laser light. For understanding these experiments the direction of the transition moments is of great interest, as well as the possibility of a HOO…H fragmentation. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
