## Abstract The energies of four different conformations for __n__βbutane were calculated by the __ab initio__ method using an STOβ3G basis set. Fully relaxed molecular geometries obtained from molecular mechanics (MM2) were used. The two energy minima [anti (__C__~__2h__~), gauche (__C__~__2__~)]
The torsional potential energy function of N2O4
β Scribed by J. Koput; J.W.G. Seibert; B.P. Winnewisser
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 633 KB
- Volume
- 204
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The infrared spectrum of dinitrogen tetroxide, N204, has been measured in the region 200-650 cm-' at different resolutions and temperatures. Analysis of the sequence of weak bands near 540 cm-' involving a combination of the vg (NO, rocking) and vq (torsion) modes has been performed. As a result, the shape of the potential energy function governing internal rotation about the NN bond has been determined. In the ground vibrational state, the height of the barrier at the staggered conformation is determined to be 1900 f 200 cm-'.
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The molecular parameters of hydrogen peroxide, H.,O:, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T), and basis sets of doubleto quadruple-zeta quality. With the larogest basis set employed, cc-pVQZ, the equilibrium parameters are determined to b
The internal rotation of 2,2Π-bithiophene was investigated within the Ε½ . density functional theory DFT approach. Fully optimized DFT torsional potentials are Ε½ . compared with MΓΈllerαPlesset MP2 results which predict a fourfold potential with s-cis-and s-trans-gauche minima. DFT calculations fail i