| Autor: |
Sun Jin-Feng, Liu Hui, Zhu Zun-Lue, Liu Yu-Fang, Shi De-Heng |
| Rok vydání: |
2010 |
| Předmět: |
|
| Zdroj: |
Acta Physica Sinica. 59:227 |
| ISSN: |
1000-3290 |
| Popis: |
The CCSD(T) theory in combination with the cc-pV5Z basis set is used to determine the equilibrium geometry，dissociation energy and vibrational frequencies of AsH 2 ( C 2 v ， X 2 B 1 ) radical. By comparison，excellent agreement can be found between the present results and the experiments. The values obtained at present are of 01508 nm for the equilibrium bond length R As-H ，912231° for the bond angle ∠HAsH，28795 eV for the dissociation energy D e (HAs-H) and 10133361 cm -1 ，22251347 cm -1 and 22337565 cm -1 for the vibrational frequencies ν 1 ( a 1 )， ν 2 ( a 1 ) and ν 3 ( a 1 )，respectively. The equilibrium geometry，harmonic frequency and potential energy curve of the AsH( X 3 Σ - ) radical are calculated at the CCSD(T)/cc-pV5Z level of theory. The ab initio results are fitted to the Murrell-Sorbie function with the least-square method. The spectroscopic parameters are in excellent agreement with the experiments. The analytic potential energy function of the AsH 2 ( C 2 v ， X 2 B 1 ) radical is derived by using the many-body expansion theory. This function correctly describes the configuration and dissociation energy of the AsH 2 ( C 2 v ， X 2 B 1 ) radical. Two symmetrical saddle points have been found at (0160 nm，0296 nm) and (0296 nm，0160 nm)，respectively. And the barrier height is equal to 01512×4184 kJ/mol. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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