The reactants, products, and saddle point for the reaction H, + CN 4 H + HCN have been studied by ab initio calculations. The computed structures, frequencies, and energetics are compared directly to available measurements and, indirectly, to experimental rate constants. The theoretical rate constan
Ab initio material design of CN for control of DB in a-Si
โ Scribed by N. Mitsuda; K. Shirai; Y. Morikawa; H. Katayama-Yoshida
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 254 KB
- Volume
- 376-377
- Category
- Article
- ISSN
- 0921-4526
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltoman. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and
In this paper, olivine-type LiInSiO 4 and LiInGeO 4 as fast ionic conductors are predicted by ab initio density functional studies. The nudged elastic band approach showed extremely small energy barrier for lithium ion hopping to neighboring sites with 0.23 eV for LiInGeO 4 and 0.36 eV for LiInSiO 4