Name
Title | ||
|---|---|---|
Chemically Intuitive Indices For Charge-Transfer Excitation Based On Sac-Ci And Td-Dft Calculations |
Abstract | ||
|---|---|---|
A recently proposed charge-transfer (CT) index and some related quantities aimed to the description of CT excitations in push-pull donor-acceptor model systems were computed in vacuum and in ethanol by the direct symmetry-adapted cluster-configuration interaction (SAC-CI) method including solvent effects by means of the nonequilibrium state-specific approach. The effects of both solvation and electron correlations on these quantities were found to be significant. The present results are also in line with previous time-dependent (TD) density functional theory calculations and they demonstrate that SAC-CI provides a description of the excitation character close to that of TD-PBE0. Indeed, CT indices evaluated by the SAC-CI and TD-PBE0 would be useful in the field of materials chemistry, for the design and development of novel molecular materials. (c) 2013 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2013 | 10.1002/jcc.23423 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
charge-transfer, excited states, electron correlation, solvent effect, electron density | Excited state,Electron density,Electronic correlation,Atomic physics,Computational chemistry,Chemistry,Excitation,Density functional theory,Solvation,Solvent effects,Non-equilibrium thermodynamics | Journal |
Volume | Issue | ISSN |
34 | 29 | 0192-8651 |
Citations | PageRank | References |
2 | 0.64 | 0 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Masahiro Ehara | 1 | 10 | 5.42 |
| Ryoichi Fukuda | 2 | 6 | 4.69 |
| Carlo Adamo | 3 | 13 | 9.81 |
| Ilaria Ciofini | 4 | 4 | 5.83 |