Ab initio calculation of the structure of a complex LiBeH3 molecule
β Scribed by A.I. Boldyrev; O.P. Charkin; N.G. Rambidi; V.I. Avdeev
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 345 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio ca!cnLfwrrs arc rnadc for the ~rnporta~lt .LTLDS of the potcnti.ll energy \urfxc of the Li13114 complex molcculc.
In a previous paper (W. P. Kraemer, P. Jensen, and P. R. Bunker, Can. J. Phys. 72, 871-878, 1994) we reported the results of an ab initio calculation of the vibronic (i.e., \(N=0\) ) energy levels of the \(\mathrm{CH}_{2}^{+}\)molecular ion in both the \(\dot{X}^{2} A_{1}\) and \(\tilde{A}^{2} B_{1}
Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t