Multivariate statistical investigation of the effects of wave function modifications on the calculated vibrational frequencies and infrared intensities of CH2F2
β Scribed by Roy E. Bruns; Paulo H. Guadagnini; Ieda S. Scarminio; Benicio de Barros Neto
- Book ID
- 114142143
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 983 KB
- Volume
- 394
- Category
- Article
- ISSN
- 0166-1280
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Two-level factorial designs (FD) have been used to determine the effects of wave function modifications on calculated CH and CC harmonic stretching frequencies of the H 2 C@CHX and HC"CX molecules with X = H, CH 3 , F, Cl and CN. These modifications were treated at two levels, which consists in: (I)
The v2 mode of methyl iodide has been measured in isotropic and anisotropic Raman scattering, and in infrared absorption in the neat liquid and in isotopic dilution with the deuterated compound. The local field affecting the shape and position of the intense infd profde has been taken into account b