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Calculation of Rotation–Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface

✍ Scribed by Polyansky, Oleg L.; Ovsyannikov, Roman I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan; Zobov, Nikolai F.


Book ID
120607304
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
391 KB
Volume
117
Category
Article
ISSN
1089-5639

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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