Lowest Singlet and Triplet Potential Energy Surfaces of S2N2.
β Scribed by Robert C. Mawhinney; John D. Goddard
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 53 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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β¦ Synopsis
Abstract
For Abstract see ChemInform Abstract in Full Text.
π SIMILAR VOLUMES
Photoexcitations and photoisomerizations due to low-lying np\* and pp\* excited states of dimethylpyridines are investigated by density functional theory, CASSCF, CASPT2 and MRCI methodologies. Mechanistic details for the formation of Dewar dimethylpyridines and the interconversions of dimethylpyrid
## Abstract A threeβdimensional potential energy surface of the electronic ground state of ZnH~2~ (${X}^1\sum \_g^ +$) molecule is constructed from more than 7500 __ab initio__ points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMR