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Ab initio calculation of the low-lying electronic states of the ZrN molecule

✍ Scribed by Farhat, A.; Korek, M.; Marques, M.A.L.; Abdul-Al, S.N.


Book ID
120384496
Publisher
NRC Research Press
Year
2012
Tongue
French
Weight
226 KB
Volume
90
Category
Article
ISSN
0008-4042

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Ab initio study of four low-lying electr
✍ Z.-L. Cai; X.-G. Zhang; X.-Y. Wang πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 499 KB

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for the low-lying electronic states X %-, a 'A, A 3n and 1 'II of the CCS molecule have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our optimized geometric parameters