𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio quantum chemical study of vertically excited singlet states of pyrimidine

✍ Scribed by Per-Åke Malmqvist; Björn O. Roos; Markus P. Fülscher; Alistair P. Rendell

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
839 KB
Volume
162
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio study of 4-monosubstituted pyr
Ab initio study of 4-monosubstituted pyrimidines in ground and excited n → π* states
✍ Janet E. Del Bene 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 887 KB

Ab initio SCF and SCF-CI calculations have been performed to investigate substituent effects on ground-and excited-state properties of 4-R-pyrimidines, and to compare these with substituent effects in 2-and 4-R-pyridines, with R including the 7r donating and u withdrawing groups CH3, NH2, OH, F, and

Ab initio quantum-chemical study of the
Ab initio quantum-chemical study of the lower-lying electronic states of o-benzyne
✍ Hans Ulrich Suter; Tae-Kyu Ha 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 548 KB

The lower-lying singlet and triplet states of o-benzyne (C,H,) have been calculated by ab initio methods such as CASSCF, CASPTZ, MR-CISD and MR-ACPF schemes employing an AN0 basis set as well as the CIS method. The calculated results are compared with a recent electronic absorption spectrum of trans