Investigation of the molecular structure of ethyl and propyl alcohol in the ground electronic state
β Scribed by I. I. Ippolitov; Yu. M. Lirmak; A. F. Terpugova; D. E. Chernov
- Book ID
- 112428405
- Publisher
- Springer
- Year
- 1989
- Tongue
- English
- Weight
- 358 KB
- Volume
- 32
- Category
- Article
- ISSN
- 1573-9228
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π SIMILAR VOLUMES
A near Hartree-Fock wavefunction for HBS has been used to compute various molecular properties at the experimental geometry. These are compared with the available specrroscopic data on the molecule.
Extended basis set calculations have been performed for the ground state of 0.12 using CI(SD) and the coupled pair functional (CPF) method, a size-consistent moditication of CI(SD). Special emphasis is ,&en to the discussion of (lj Scis saturation effects (up to g functions were included). a) effect
Based on an ab initio potential energy surface for the X 3A" ground state of the Ar-NH van der Waals complex its rovibrational fine-structure spectrum has been calculated. We find four Ar-NH stretching vibrational modes with the NH radical in a nearly unperturbed n-0 rotational state and one vibrati
Using a recently modified INDO method the equilibrium intermolecular distance and heats of formation of various types of molecular complexes (CT, HB, CTTS, etc.) have been calculated. The results obtained are in reasonable agreement with available ab initio studies.