Electronic Transition Moment for the 0 00 Band of the à ← X̃ Transition in the Ethyl Peroxy Radical
✍ Scribed by Melnik, Dmitry; Thomas, Phillip S.; Miller, Terry A.
- Book ID
- 127321685
- Publisher
- American Chemical Society
- Year
- 2011
- Tongue
- English
- Weight
- 999 KB
- Volume
- 115
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
## Abstract Calculations are carried out on the à state of HO~2~, CH~3~O~2~, and CH~3~CH~2~O~2~ and 10 isomers and conformers of the isoprene‐OH‐O~2~ peroxy radicals derived from OH addition to isoprene (2‐methyl‐1,3‐butadiene). In addition to calculating vertical and adiabatic excitation energies,
Relative intensities in the vibrational structure of the Ã1 A u (C 2h )-X 1 + g (D ∞h ) electronic transition of acetylene are calculated. The calculation takes account of the large change of geometry and the change in the normal coordinates (the Dushinskií effect) between the two states. Because co
The A ˜2AЈ 3 X ˜2AЉ electronic band system of HO 2 has been simulated in emission using an extended version of the program RENNER (P.