Triplet State Z / E -Photoisomerizations of Polyenes: A Comparison of ab Initio and Density Functional Methods
β Scribed by Brink, Maria; Jonson, Helene; Ottosson, Carl-Henrik
- Book ID
- 126310876
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 146 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
Molecular polarisabilities calculated with density functional theory using both the local density approximation and a gradient corrected functional are contrasted with results obtained using standard ab initio methods. The ab initio methods used are SCE second-order and fourth-order MΒ’ller-Plesset p
A comparison is made of various ab initio methods, including density functional methods for the 2A and 2E states of VC. The calculations confirm that the ground state of VC is the 2A state. A 2II state is not well described by a single configuration. The bond length in the 2/% state is 1.65 ~,, the