Ab initio calculations of effective exchange integrals for triplet carbene clusters. Importance of stacking modes for ferromagnetic interactions

✍ Scribed by Kizashi Yamaguchi; Yasuyuki Toyoda; Takayuki Fueno

• Book ID: 103029313
• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 479 KB
• Volume: 159
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(89)87516-5

✦ Synopsis

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 clusters of triplet carbenes in order to elucidate variations of .I& values with the basis set and correlation corrections. The signs and magnitudes of the J& values calculated for clusters of phenyl carbenes by the APUHF STO-3G method are found to be compatible with the observed data, indicating the importance of stacking modes for ferromagnetic interactions.