Comment on “potential energy surfaces of ozone in its ground state and in the lowest-lying eight excited states”
✍ Scribed by Jeffrey A. Joens
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 184 KB
- Volume
- 227
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The suggestion by Banichevich, Peyerimhoff, and Grien (Chem. Phys. 178 ( 1993) 155) that two weak absorption bands of ozone previously assigned as belonging to the Huggins system might be members of the Chappuis system is shown to be contrary to available evidence. The original assignment of these bands as belonging to the Huggins system is shown to be correct.
📜 SIMILAR VOLUMES
## Lehruuhl firr 77worctische Chcrruc, Gcsurntizoc~~sciru( Wppertal. D-5600 rVuppertaI-Elhcrfef~. tiermany KcLcivctl 24 hlsy 1977 Ab initio SCF dntl CI calculations arc reported for the C3 molcculc using a basis set of doublc-rcta plus polanzation quality. Potcntinl curvc5 arc obt.Grcd for tlrc cy
Several theoretical methods are employed to characterize the intramolecular proton transfer in the ground state and in the lowest-lying 3 nπ \* and 3 ππ \* excited states of 1-amino-3-propenal. The geometrical parameters, the relative energy of the two tautomeric forms, the energy barrier for the pr
Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi