Ab initio configuration interaction and random phase approximation calculations of the excited singlet and triplet states of uracil and cytosine
Autor: | Gerald M. Maggiora, Ralph E. Christoffersen, James D. Petke |
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Rok vydání: | 1992 |
Předmět: | |
Zdroj: | The Journal of Physical Chemistry. 96:6992-7001 |
ISSN: | 1541-5740 0022-3654 |
Popis: | The electronic singlet and triplet states and singlet-singlet absorption spectra of uracil and cytosine have been calculated with ab initio multireference configuration interaction (MRCI) and random-phase approximation (RPA) procedures. The calculations were carried out using ground-state self-consistent-field molecular orbitals obtained with a double-zeta Cartesian Gaussian basis set, augmented with polarization and diffuse functions. Errors in calculated transition energies from both the MRCI and RPA studies were found to be generally within a 12000-15000 cm -1 range, and transition energy estimates were obtained by a linear scaling procedure |
Databáze: | OpenAIRE |
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