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Ab initio structural study of the B4H4 molecule. Asymmetric structure for a ‘symmetric’ system

✍ Scribed by Pavel Mach; Ivan Hubač; Aristides Mavridis

Book ID
103031059
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
428 KB
Volume
226
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 invoking the excited a 'TI state of the B-H unit.

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