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
Search for Ionic Orthocarbonates: Ab initio Study of Na4CO4.
✍ Scribed by Musstafa Al-Shemali; Alexander I. Boldyrev
- Book ID
- 101935269
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 27 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0931-7597
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