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
Rok vydání:	1992
Předmět:	Chemistry Computational chemistry General Engineering Ab initio Multireference configuration interaction Molecular orbital Singlet state Physical and Theoretical Chemistry Configuration interaction Triplet state Random phase approximation Molecular physics Molecular electronic transition
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4622b66d0693abe6ae03b852e7e95ba8 https://doi.org/10.1021/j100196a027 Zobrazit plný text záznamu