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SC‐MEH‐MO calculations on lanthanide systems. I. Sm(Cp * ) 2 , bis (pentamethyl‐cyclopentaldienyl)Sm(II)
Author(s) -
Boudreaux Edward A.,
Baxter Eric
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520850
Subject(s) - lanthanide , ionic bonding , bent molecular geometry , chemistry , atomic physics , crystallography , computational chemistry , ion , physics , organic chemistry
SC‐MEH‐MO calculations with electron repulsion correlation and configuration interaction included, have been carried out on Sm(Cp * ) 2 in both its linear and bent geometrical forms. Except for relatively small factors, there are virtually no major differences in the electronic structures of the two comfomers. In both cases, the bonding is found is to be very clost to being nearly totally ionic. An estimation of the ionic bond energy is made and discussed. © 1994 John Wiley & Sons, Inc.