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Ab initio studies of the electronic structure of the quaternary system LiBC4N4

✍ Scribed by S.F. Matar; E. Betranhandy; M. Nakhl


Book ID
116600513
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
531 KB
Volume
427
Category
Article
ISSN
0925-8388

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Ab initio structural study of the B4H4 m
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Ab initio calculations on the B4H4 molecule using MP2, MP4, and CISD methodologies, reveal that the ground state of this system has a (planar) C, instead of the highly symmetric Td structure, the energy difference being approximately 6 kcal/mol. An attempt is made to rationalise this finding by invo