𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Failure of density-functional theory and time-dependent density-functional theory for large extended π systems

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


Book ID
115514111
Publisher
American Institute of Physics
Year
2002
Tongue
English
Weight
324 KB
Volume
117
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Computational studies of CO and CO+: Den
✍ Delmar Marshall 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 484 KB

Potential energy curves, equilibrium interatomic distances, term energies and harmonic vibration frequencies for the 16 lowest states of neutral carbon monoxide and the six lowest states of singly ionized carbon monoxide are calculated by density functional theory (DFT) and linear-response time-depe