𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio molecular orbital theory for chemisorption: H on metals

✍ Scribed by F.J. García-Vidal; A. Martín-Rodero; F. Flores

Publisher
Elsevier Science
Year
1991
Weight
69 KB
Volume
251-252
Category
Article
ISSN
0167-2584

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Hyperfine Parameters for Aluminum Hydrid
Hyperfine Parameters for Aluminum Hydride: An ab Initio Molecular Orbital Study
✍ Myrlene Gee; Roderick E Wasylishen 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 141 KB

An extensive ab initio molecular orbital study of the 27 Al nuclear spin-rotation and nuclear quadrupolar coupling constants in aluminum hydride, AlH, has been performed. The 27 Al nuclear spin-rotation constant (C ⊥ ), calculated to be approximately 300 kHz, was neglected in a previous analysis of

An ab initio molecular orbital study of
An ab initio molecular orbital study of intramolecular H-bonding: 1,3 propanediol
✍ Allan Johansson; Peter Kollman; Steve Rothenberg 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 340 KB

An ab initio molecular orbital calculation has been carried out for three different conformations of I,3 propanediol, onr: ol'\vhich permits intrumolccular hvdroscn bonding. This is the first intrnmolwular H-bond stlidied by ab initio quanium mecllanicltl methods. The Af:' for H-bond Vormztion is co