## Abstract A clear and reliable theoretical investigation on dibromomethane (CH~2~Br~2~) photodissociation is desired. The calculation must consider: (i) relativistic effects; (ii) the potential energy curves (PECs) of spinโorbit coupling states; (iii) geometry optimization by the method with both
Spin-orbit ab initio investigation of the photodissociation of C2H5Br
โ Scribed by Wen-Zuo Li, Yu-Wei Pei, Cui-Ping Xiao, Qing-Zhong Li, Jian-Bo Cheng
- Book ID
- 120779588
- Publisher
- Springer
- Year
- 2013
- Tongue
- English
- Weight
- 294 KB
- Volume
- 24
- Category
- Article
- ISSN
- 1040-0400
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๐ SIMILAR VOLUMES
## Abstract The UV photodissociation (<5 eV) of diiodomethane (CH~2~I~2~) is investigated by spinโorbit ab initio calculations. The experimentally observed photodissociation channels in the gas and condensed phases are clearly assigned by multiโstate secondโorder multiconfigurational perturbation t
The relevant interstate b 3 โธ, A 1 โบ q , c 3 โบ q , and B 1 โธ spin-orbit induced ลฝ 2 . ลฝ 2 . matrix elements, arising from the Na 3 S K 4 P manifold are treated within the full J ลฝ . microscopic BreitแPauli approximation based on ab initio configuration interaction CI wave functions. The determinatio