Please use this identifier to cite or link to this item:
http://nopr.niscpr.res.in/handle/123456789/46176| Title: | Ab initio study of boron hydroxy species: B(OH), B(OH)4 and B(OH)3O- |
| Authors: | Bhattacharyya, Anuradha Malar, E J Padma |
| Issue Date: | Aug-1992 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | Ab initio SCF studies at STO-3G and 4-31G levels have been performed on B(OH) as well as
on the recently reported radicals B(OH)4 and B(OH)3O-. The RHF calculations for B(OH) lead
to Td structure, which is in agreement with the experimental results. The B(OH) radical is found to
prefer a C2v geometry rather than Td or D2d structures according to UHF calculations. The Td and
D2d structures are 23.7 and 12.6 kcal/mol higher respectively in energy than the C2v structure at the
STO-3G level. STO 4-31G calculations show that the corresponding values are 16.3 and 11.5 kcal/
mol respectively for the Td and D2d structures. The UHF calculations using both the basis sets indicate
that the two geometries considered for the B(OH)3O- radical anion, Td and C3v, are very close
energetically. |
| Page(s): | 553-557 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.31A(08) [August 1992] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 31A(8) 553-557.pdf | 298.32 kB | Adobe PDF | View/Open |
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