| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391747 | Chemical Physics Letters | 2007 | 5 Pages |
Abstract
CIS and TD-DFT excited-state structures in gas-phase and water have been determined for several hydroxy coumarin dyes. Though the CIS transition energies are strongly overestimated, this scheme reproduces the major chemical features. However, the solvatochromic effects are not consistently reproduced by CIS, especially for the emission properties.
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Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Denis Jacquemin, Eric A. Perpète, Xavier Assfeld, Giovanni Scalmani, Michael J. Frisch, Carlo Adamo,