An ab initio investigation of the potential function and rotation–vibration energies of NH 3
✍ Scribed by Bunker, P. R.; Kraemer, W. P.; Špirko, V.
- Book ID
- 119994804
- Publisher
- NRC Research Press
- Year
- 1984
- Tongue
- English
- Weight
- 243 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0008-4204
- DOI
- 10.1139/p84-225
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📜 SIMILAR VOLUMES
WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto
For the % 'B,, g 'A, and 6 ' B, electronic states of the NH,+ molecular ion we have calculated ab initio points on the potential energy surfaces using a complete second-order configuration interaction calculation for the six valence electrons. For the % and fi states the rotation-vibration energies