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Issue 20, 2011
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Characterization of electronically excited states in anionic acetonitrile clusters

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Abstract

We have identified and examined the excited state of the cluster-solvated, valence-bound acetonitrile anion dimer, consistent with recent experimental findings, determining that the cluster excited state is of predominantly single-excitation character. Potential energy surface scans in coordinates specific to a “dissociative” normal mode common between the excited and ground states of the valence anion as well as the ground-state neutral dimer species shed light on the proposed vibrational autodetachment mechanism, with calculated excited-state lifetime consistent with experiment.

Graphical abstract: Characterization of electronically excited states in anionic acetonitrile clusters

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Article information


Submitted
11 Jan 2011
Accepted
14 Mar 2011
First published
04 Apr 2011

Phys. Chem. Chem. Phys., 2011,13, 9147-9154
Article type
Paper

Characterization of electronically excited states in anionic acetonitrile clusters

J. Azar, W. Kurlancheek and M. Head-Gordon, Phys. Chem. Chem. Phys., 2011, 13, 9147
DOI: 10.1039/C1CP20089E

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