𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio rotation-vibration energies of HOC+ calculated using the nonrigid bender Hamiltonian

✍ Scribed by R. Beardsworth; P.R. Bunker; Per Jensen; W.P. Kraemer


Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
821 KB
Volume
118
Category
Article
ISSN
0022-2852

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


An ab initio calculation of the rotation
✍ Per Jensen; P.R. bunker; A.D. McLean πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 370 KB

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

An ab initio calculation of the potentia
✍ P.R. Bunker; G. Olbrich πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 299 KB

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

The ab initio calculation of the band or
✍ P.R. Bunker; David B. Knowles; Britta L. SchΓΌrmann; Robert J. Buenker πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 416 KB

A three-dimensional fit of ab initio MRD CI potential data has been made for the lowest two electronic states of the HNCl molecule (2 'A" and .& 'A'), and the corresponding vibrational frequencies and rotational energies have been computed using the non-rigid bender Hamiltonian. For the ground state