Molecular and electronic structure of the low-lying electronic states of the 1-pyrazolyl and 1-imidazolyl radicals

• Published in: Journal of the American Chemical Society Vol. 111; no. 20; pp. 7740 - 7746
• Main Authors: Bofill, Josep M, Olivella, Santiago, Sole, Albert
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 01.09.1989
• Subjects: Atomic and molecular physics; Electron correlation calculations for atoms and molecules; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics; Potential energy curve; Five membered ring; Total energy; Nitrogen heterocycle; Ab initio method; Potential energy curve crossing; Electronically excited state; Theoretical study; Spin density; Configuration interaction; Gaussian orbital; Organic free radical; SCF MO method; SD CI method; Organic compounds; Conformation
• ISSN: 0002-7863; 1520-5126
• DOI: 10.1021/ja00202a012