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Ab initio study of the electronic spectrum of the NCl2 radical

✍ Scribed by Z.-L. Cai; J.-L. Bai

Book ID
113258121
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
545 KB
Volume
315
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

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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

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Ab initio study of the electronic spectrum of dichlorocarbene CCl2
✍ Z.-L. Cai; X.-G. Zhang; X.-Y. Wang πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 627 KB

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for seven low-lying electronic states X 'A,, 'B,, %,, 'AZ, 'A,, 'B, and 3B, of dichlorocarbene Ccl, have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equ