𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio MO study of hydrogen adsorption on LiF surfaces

✍ Scribed by K. Matsumura; S. Yamabe; Y. Yanagisawa; R. Huzimura

Publisher
Elsevier Science
Year
1981
Weight
51 KB
Volume
109
Category
Article
ISSN
0167-2584

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

An ab initio MO study of butalene
An ab initio MO study of butalene
✍ Katsuhisa Ohta; Toru Shima πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 266 KB

Butalene as a structural isomer of pbenxyne has been studied by using an ab initio GVB wavefunction. The geometry of butalene, which is shown to be almost rectangular, is first optimized as a local minimum on the energy surface at the ab initio level. However, the energy barrier of conversion to p-b

Hydrogen bonding in oxirane…HF; an ab in
Hydrogen bonding in oxirane…HF; an ab initio SCF-MO study
✍ Alan Hinchliffe πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science βš– 264 KB

Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane...HF. R,(O... H) is predicted to be 181.2 pm, D,(O... H) is predicted to be 34.6 kJ mol-1 and the change in dipole moment on complex formation is predicted to be