Ab initio calculations of the charge densities in tricarbonyl(boat p-xylene)chromium complexes
โ Scribed by Isamu Ono; Shigeru Mita; Shoichi Kondo; Nobuo Mori
- Book ID
- 107811503
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 284 KB
- Volume
- 367
- Category
- Article
- ISSN
- 0022-328X
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๐ SIMILAR VOLUMES
The local vibration modes (LVM) of the oxygen interstitial (Oi) and vacancy (V) oxygen complexes in silicon ,are studied using the ab-initio local spin-density pseudopotential method. All calculations ,are performed in a massively parallel CRAY-T3E system using the FINGER code. The Vanderbildt and H
Quantum chemical ab initio calculations have been performed for the magnetic exchange coupling in three linear oxo-bridged heterobinuclear transition-metal ลฝ . ลฝ . complexes of the form L M III -O-M III L with M , M s Ti, V, Cr. In order to 5 1 2 5 1 2 simplify the calculations, the terminal ligands