The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory-Reference-Cited by-同舟云学术

The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory

Published:2014 Issue:11 Volume:13 Page:1549-1560
ISSN:1474-905X
Container-title:Photochem. Photobiol. Sci.
language:en
Short-container-title:Photochem. Photobiol. Sci.

Author:

Sharma Divya¹²³⁴,Paterson Martin J.¹²³⁴

Affiliation:

1. Institute of Chemical Sciences

2. School of Engineering and Physical Sciences

3. Heriot Watt University

4. Edinburgh, UK

Abstract

MP2, DFT and TD-DFT applied to benzene–(water)₆ clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.

Funder

European Research Council

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/PP/C4PP00211C

Reference67 articles.

1. Low-Energy Structures and Vibrational Frequencies of the Water Hexamer: Comparison with Benzene-(H2O)6

2. Enumeration and Evaluation of the Water Hexamer Cage Structure

3. Characterization of a cage form of the water hexamer

4. Structure and Stability of Water Clusters (H2O)n, n = 8−20: An Ab Initio Investigation

5. An ab initio study of water clusters in gas phase and bulk aqueous media: (H2O)n,n=1-12

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