An ab initio study of the structure and torsional modes of the H2SO4 molecule
β Scribed by Lawrence L. Lohr Jr.
- Book ID
- 119115642
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 463 KB
- Volume
- 87
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
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
The energy difference between the HzCN\*-N2 comples and its components, H2CN\* 2nd N2. has been ulculated PS 89 and 6-4 kcal/mol by ab initio SW calculations employing the 4-31G and 6-31G\*\* basis sets. These ~AICS agree with the previously estimated heat of formation of 7.65 kul/mol. The reaction
The structure of the (SO2) 2 dimer involving one or two S-O bonds has been investigated by means of ab initio calculations at the PUMP4/6-31 + G\*//UMP2/6-31 + G\* level. Two minima with one S-O bond are found; their formation energies are in reasonable agreement with experimental data. Two bifurcat