Aminoborane: helium (He I) photoelectron spectrum and semiempirical/ab initio investigation of the ground and first excited cationic states
โ Scribed by Westwood, N. P. C.; Werstiuk, N. H.
- Book ID
- 126985844
- Publisher
- American Chemical Society
- Year
- 1986
- Tongue
- English
- Weight
- 495 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0002-7863
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The molecular structure in the first excited state of the simplest heterocyclic pyridinium betaine, (l-pyridinio)benzimidazolate, was investigated through ab initio molecular orbital calculations. The central C-N bond shortens to a nearly double bond character in contrast to the case for the ground
We report ab initio calculations of the minima and transition states of the HCN ~ HNC isomerization in the X(P~) and A(/~') electronic states, and the A-X transition moment in the neighborhood of the HNC isomer. The HNC(A) potential is fit to a fourth-order Simons-Parr-Finlan force field, and the nu