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Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions

✍ Scribed by Kizashi Yamaguchi; Tetsuya Tsunekawa; Yasuyuki Toyoda; Takayuki Fueno


Book ID
107733222
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
499 KB
Volume
143
Category
Article
ISSN
0009-2614

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Ab initio calculations of effective exch
✍ Kizashi Yamaguchi; Yasuyuki Toyoda; Takayuki Fueno πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 479 KB

An ab initio method is presented to calculate the effective exchange integrals (J&) for exchange-coupled clusters on the basis of the approximately projected UHF (APUHF) and UHF Msller-P&set (APUMP) procedures. The APUMP method is applied to the calculation of the effective exchange integrals for cl