Kalasinsky who gave so much to so many in the short time he was with us Keywords: Ab initio calculations Infrared and Raman spectra r 0 structural parameters F 2 C@NX (X = H, F, Cl, Br) molecules a b s t r a c t Ab initio calculations with full electron correlation by the perturbation method to seco
Vibrational spectra and structural parameters of some XNCO and XOCN (X = H, F, Cl, Br) molecules
β Scribed by James R. Durig; Xiaohua Zhou; Nicole E. Durig; Diepngan Nguyen; Douglas T. Durig
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 620 KB
- Volume
- 917
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The spectroscopic properties of XSiO X s F, Cl, or Br have been Ε½ . predicted using the B3-LYPr6-311 q G 2d level of theory. It has been shown Ε½ . that the halogen atom is Si bonded in a bent structure, with Π XSiO bond angles close to 126Π. The binding energy of the halogen with the SiO subunit was
A theoretical study has been performed on the ground state of XPO systems, where XZH, F, Cl, and Br. Structural and molecular properties have been calculated at high level of theory: the CCSD(T) method in conjunction with a hierarchical series of correlation consistent basis sets has been employed.