Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
98 (1993), S. 9215-9217
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Making use of internally contracted multireference configuration interaction and a large basis set of 213 contracted Gaussian-type orbitals, the barrier height to dissociation in the B˜ 2A1' state of the methyl radical was obtained to be 2417 cm−1, in very good agreement with a recent experimental estimate of 2200 cm−1. The equilibrium bond lengths in the X˜ 2A1‘ and B˜ 2A1' states are 1.076 and 1.109 A(ring), respectively.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.464430
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