Electronic-excited states of nitroanilines. II. A configuration interaction study and UV spectrum of the paranitroaniline single crystal
โ Scribed by F. Bertinelli; P. Palmieri; A. Brillante; C. Taliani
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 705 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
A perturbative correction to the method of configuration interaction with single substitutions (CIS) is presented. This CIS( D) correction approximately introduces the effect of double substitutions which are absent in CIS excited states. CIS (D) is a secondorder perturbation expansion of the couple
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec