The complete harmonic force field and dipole moment derivatives have been computed for toluene at the Hartree-Fock level using a 4-21G basis set. The six scale factors optimized for benzene were used to scale the computed harmonic force constants of toluene. The vibrational frequencies of toluene co
Vibrational spectra and force constants for trans-sodium hyponitrite
β Scribed by L.-H. Chen; J. Laane
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 359 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0377-0486
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β¦ Synopsis
Laser Raman spectra of trans-sodium hyponitrite (Na2NzOz) as a solid and in aqueous solution have been recorded, together with its infrared spectrum. Polarization data for the aqueous solution Raman spectra were also determined for the first time. The results confirm the trans structure of the hyponitrite ion and also have led to a new vibrational assignment. Force constant calculations have been carried out and these accurately predict the observed frequency shifts upon isotopic substitution. The potential energy distributions were also determined and these provide a useful picture of the coupling of the vibrational modes.
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## Abstract Six conformers are proposed for the __trans__,__trans__β2,4βhexadiene (TTHD) molecule. Utilizing the 6β31G(d) and 6β311 + G(d) basis sets at the levels of RHF, MP2 with full electron correlation and DFTβB3LYP, five conformers are found to be transition states, due to the calculated imag
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