Infrared spectra of some isotopomers of ethylamine and the ethylammonium ion: a theoretical study
โ Scribed by Daniel Zeroka; James O. Jensen; Alan C. Samuels
- Book ID
- 114143226
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 311 KB
- Volume
- 465
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
The normal-mode frequencies and the corresponding vibrational assignments of some isotopomers of isopropylamine are examined theoretically using the Gaussian 94 set of quantum chemistry codes at the MP2 level of theory using a 6-311g\*\* basis set. In particular deuteration of the NH hydrogen atoms
In that paper the potential energy surface for the simultaneous methyl and asymmetric aldehydic torsions was calculated at RHF/MP2 level using the 6-311(3df,p) basis set for propanal. The fit of the energy values to symmetry-adapted functional forms was carried out by using the 28 energy values whic