We report here an ab initio investigation of the cluster effect (i.e., the formation of four-member groups of nearly degenerate rotation-vibration energy levels at higher J and K a values) in the H 2 Po molecule. The potential energy function has been calculated ab initio for a total of 143 molecula
Dynamics of H+O2collisions on anab initiopotential energy surface
β Scribed by Ju Guan-zhi; Feng Da-cheng; Cai Zheng-ting; Deng Chong-hao
- Publisher
- Springer
- Year
- 1988
- Tongue
- English
- Weight
- 488 KB
- Volume
- 74
- Category
- Article
- ISSN
- 1432-2234
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The hot H atom reaction, H+O>-OH t 0, has been studied at a center-of-mass collision energy of 1.6 eV. H atoms were generated by 266 nm photolysis of HI in a mixture of HI and O2 at 293 K. The OH product was probed by laser-induced fluorescence and the nascent OH vibrational, rotational, and fine st
The determination of minima and saddle points on the potential energy surfaces of the hydrogen bonded species 02-HF and 0,-H20 is performed with unrestricted Hartree-Fock calculations. Geometries, electron density distributions, and relative energies for every stationary point are reported. Only one