An ab initio molecular orbital theory for chemisorption: H on metals
✍ Scribed by F.J. García-Vidal; A. Martín-Rodero; F. Flores
- Book ID
- 118364693
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 562 KB
- Volume
- 251-252
- Category
- Article
- ISSN
- 0039-6028
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📜 SIMILAR VOLUMES
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 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