Ab initio study and spectral simulation of the photodetachment processe of dichlorocarbene anion
โ Scribed by Zhang, Jin; Wang, Gan; Zheng, Qinghua; Ma, Jianguo
- Book ID
- 121292275
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 811 KB
- Volume
- 583
- Category
- Article
- ISSN
- 0009-2614
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The equilibrium geometries, excitation energies, force constants and vibrational frequencies for seven low-lying electronic states X 'A,, 'B,, %,, 'AZ, 'A,, 'B, and 3B, of dichlorocarbene Ccl, have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equ
## Abstract Restrictedโspin coupledโcluster singleโdouble plus perturbative triple excitation {RCCSD(T)} potential energy functions (PEFs) of the $ \tilde X $^2^B~2~ state of ScO~2~ and the $ \tilde X $^1^A~1~ state of ScO~2~^โ^ were computed, employing the augmented correlationโconsistent polarize