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Theoretical studies of several electronic states of the NF+2 ion

✍ Scribed by Z.-L. Cai

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
461 KB
Volume
202
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several low-lying electronic states X 'A,, 'B,, 3BI, 'AZ, 'A,, lBt and 'B, of the NF$ ion have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculation excitation energies for X 'A, -+'B, and X 'A, -+'B, and vibrational frequency values for the X 'A, and 'B, states are in agreement with available experimental data obtained via photoelectron spectroscopy of the NF, radical. Some electronic transition properties for the 'B ,+X 'AI and 'Bl+X 'A, transitions arc calculated based on the MRSDCI wavefunctions.

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