Abinitio calculations on the ground and low-lying electronic states of the cl-3 radical - emission from cl-3

Wright, T.G., Bell, A.J. and Frey, J.G. (1992) Abinitio calculations on the ground and low-lying electronic states of the cl-3 radical - emission from cl-3. Chemical Physics Letters, 189 (4-5), 297-302. (doi:10.1016/0009-2614(92)85205-O).

Record type: Article

Abstract

Broad band, low level emission is observed in the region 370- 420 nm following the photolysis of Cl2 in a flow system at a pressure of 400 Torr in the presence of nitrogen buffer gas. It is suggested that the decay of an excited electronic state of the Cl3 radical is responsible for this emission. To support this claim a series of ab initio calculations on the Cl3 radical were performed with 6-31G and 6-31G* basis sets at the SCF and CI levels. The calculated C2v ground state agrees with the previous calculations but a lower minimum with an asymmetric structure, probably a van der Waals state, was also found. Ab initio SCF calculations on the ground state of Cl3- were also performed.

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