Excited state geometry of chlorobenzene
β Scribed by A.L. Verma; H.D. Bist
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 278 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
In this communication we report calculations for the most probable molecular of chlorobenzene for its first singlet electronically excited state ('=B2) with respect to that of it-s ground state (eA1) from an analysis of the very high resolution VUFOUr phase electronic absorption spectrum near 2699A.
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Approximate open shell SCF MO theory in the CNDO/2 scheme confirms the 90Β° twisted geometry of singlet excited ethylene and gives values of 114' for angle HCH and 1.38h for Y&.
## Abstract A method for computing secondβorder multiconfigurational perturbation theory (CASPT2) energy gradients numerically has been implemented and applied to a range of elementary organic chromophores, including 1,3 butadiene, acrolein, and two protonated Schiff bases. Geometries of ground and