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- Title
The Spectroscopic Features of Ionized Water Medium: Theoretical Characterization and Implication Using (H<sub>2</sub>O)<sub>n</sub><sup>+</sup>, n=3-4, Cluster Model.
- Authors
Pan, Piin‐Ruey; Lu, En‐Ping; Kuo, Jer‐Lai; Tsai, Ming‐Kang
- Abstract
A model using (H2O) n+, n=3-4, clusters was adopted to study the spectroscopic features of ionized water medium. The finite clusters were characterized using a systematic searching algorithm to locate the stable minimum structures. The electronic transition features of the minimum structures were calculated using Symmetry Adapted Cluster/Configuration Interaction (SAC-CI) and Time-Dependent Density Functional Theory (TDDFT) approaches. A new type of minimum structure - SolCat, a cationic water monomer being directly solvated by two proton-acceptor solvent molecules, was identified in addition to the proton transfer (PT) and hemibonding (Hm) isomers. CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ was adopted to characterize the minimum structures of (H2O)n+, n=2-4, clusters, and this theory level provided the converged energetics for (H2O)2+ clusters and showed consistent results as the early EOM-IP-CC(2,3)//EOM-IP-CCSD calculations reported by Pieniazek et al. [J. Phys. Chem. A, 112, 6159-6170 (2008)]. For describing the larger size of clusters, BH&HLYP and BNL functionals were recommended for the economical geometry searching and sampling. The electronic transition features predicted by BH&HLYP and BNL functional gave the best vertical excitation energy with respect to the SAC-CI method. Taking into account the population probability and the oscillator strength, the electronic transition of the transient but spectroscopically-sensitive Hm and SolCat species could not be neglected at high temperature condition.
- Subjects
HIGH temperatures; QUANTUM transitions; FUNCTIONAL analysis; SEARCH algorithms; METEOROLOGY
- Publication
Journal of the Chinese Chemical Society, 2016, Vol 63, Issue 6, p488
- ISSN
0009-4536
- Publication type
Article
- DOI
10.1002/jccs.201600030