✦ LIBER ✦

An ab initio study of the interaction of alkali metals with the HCN/HNC system

✍ Scribed by N.J. Fitzpatrick; J.P. Deignan

Book ID: 114143884
Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 172 KB
Volume: 505
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(99)00341-3

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab Initio Study of the Interaction Hyper

Ab Initio Study of the Interaction Hyperpolarizabilities of HCN−HF and HNC−HF Complexes

✍ Li, Ru-Jiao; Li, Zhi-Ru; Wu, Di; Hao, Xi-Yun; Wang, Bing-Qiang; Sun, Chia-Chung 📂 Article 📅 2003 🏛 American Chemical Society 🌐 English ⚖ 79 KB

An ab initio study of the Ar–HCN complex

✍ Cybulski, Sławomir M.; Couvillion, Jacques; Kłos, Jacek; Chałasiński, Grzegorz 📂 Article 📅 1999 🏛 American Institute of Physics 🌐 English ⚖ 437 KB

Ab initio global potential, dipole, adia

Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system

✍ van Mourik, Tanja; Harris, Gregory J.; Polyansky, Oleg L.; Tennyson, Jonathan; C 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 363 KB

An ab initio study of the ground and fir

An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum

✍ B. Gazdy; D.G. Musaev; J.M. Bowman; K. Morokuma 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 397 KB

We report ab initio calculations of the minima and transition states of the HCN ~ HNC isomerization in the X(P~) and A(/~') electronic states, and the A-X transition moment in the neighborhood of the HNC isomer. The HNC(A) potential is fit to a fourth-order Simons-Parr-Finlan force field, and the nu

Ab-initio computational study of the sol

Ab-initio computational study of the solid alkali metal hydrides

✍ ChristopherG. Pike 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 114 KB

The intrinsic reaction coordinate. An ab

The intrinsic reaction coordinate. An ab initio calculation for HNC→HCN and H−+CH4→CH4+H−

✍ Ishida, Kazuhiro; Morokuma, Keiji; Komornicki, Andrew 📂 Article 📅 1977 🏛 American Institute of Physics 🌐 English ⚖ 589 KB