| Autor: |
Garcıa-Cuesta, I., Sánchez de Merás, Alfredo M. J., Koch, Henrik |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 5/8/2003, Vol. 118 Issue 18, p8216, 7p, 5 Charts |
| Abstrakt: |
Coupled cluster linear-response formalism has been used to compute the vertical spectrum of ethylene and tetracyanoethylene (TCNE). We show that for both molecules the ππ[sup *] excitation [sup 1]A[sub 1g]→[sup 1]B[sub 1u] of the experimental spectrum is not vertical nor the 0-0 transition. For TCNE this excitation is the only experimentally observed band. We have computed vertical excitations of 5.2 eV in gas phase and 5.1 eV in acetonitrile and estimated a lower bound for the 0-0 transition in the gas phase of 4.3 eV. © 2003 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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