Theoretical study on the quasi-bound state and UV spectrum of H2O2 with inclusion of the vibrational structure
โ Scribed by Kouichi Takeshita; P.K. Mukherjee
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 670 KB
- Volume
- 182
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
The doublet potential energy surface related to the reaction between PH + and H 2 O is investigated at the B3LYP/6-311G(d), CCSD(T)/6-311+G(2df,2pd) (single-point), MP2/6-311+G(2d,p), and G3B3 levels. A total of four products are generated via two entrances and H 2 O molecule can be attacked by eith
Structuresof (HrO), (W20), H+(HaO)zo (HW20) and H+(HrO)rr (HW21) clusters were determined by applyingtheZemer's intermediate neglect of differential overlap self-consistent field unrestricted Hat-tree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement