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Ab initio prediction of the infrared absorption spectrum of the C 2 Br radical

โœ Scribed by Tarroni, Riccardo; Carter, Stuart


Book ID
120493635
Publisher
Taylor and Francis Group
Year
2006
Tongue
English
Weight
700 KB
Volume
104
Category
Article
ISSN
0026-8976

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โœ Z.-L. Cai; Gerhard Hirsch; Robert J. Buenker ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 479 KB

Ab initio electronic structure calculations are reported for 18 electronic states of the PO 2 radical. Geometric parameters for the X 2A x ground state are calculated at the MRD-CI level with a triple-zeta basis set plus two polarization d functions, as well as Rydberg functions. The vertical excita