𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The First Singlet (n,π*) and (π,π*) Excited States of the Hydrogen-Bonded Complex between Water and Pyridine

✍ Scribed by Cai, Zheng-Li; Reimers, Jeffrey R.

Book ID
119994511
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
117 KB
Volume
106
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electronic structure of benzaldehyde: A
Electronic structure of benzaldehyde: A comparative study of the lowest excited singlet π* ← π and π* ← n states
✍ S. K. Srivastava; P. C. Mishra 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 614 KB

## Abstract VE‐PPP, CNDO/2, and CNDO/s‐CI methods have been used to investigate the electronic spectrum and structure of benzaldehyde. Electronic charge distributions and bond orders in the ground and lowest excited singlet π\* ← π and π\* ← __n__ states of the molecule have been studied. The molec

Molecular orbital theory of the hydrogen
Molecular orbital theory of the hydrogen bond. 25. Water–uracil complexes in excited n → π states
✍ Janet E. Del Bene 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 602 KB

Hydrogen bonding of uracil with water in excited nx\* states has been investigated by means of ab initio SCF-CI calculations on uracil and water-uracil complexes. Two low-energy excited states arise from n -T\* transitions in uracil. The first is due to excitation of the C4-O group, while the second

Excitation energies of the n → π* 3A″ an
Excitation energies of the n → π* 3A″ and π → π* 3A′ states of acrolein
✍ Robert R. Lucchese; Henry F. Schaefer III; Clifford E. Dykstra 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 283 KB

The vertical and adiabatic excitation energies between the ground and lowest two triplet states of acrolein were studied using ab initio correlated wavefunctions. A double zeta basis set was used in the configuration interaction calculations and each configuration expansion included about 6000 deter