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Ab initio and analytical potential energy functions of K2Na+

✍ Scribed by Bruce Smart; Colin Marsden; Jason M. Hughes; Feng Wang; Ellak I. von Nagy-Felsobuki

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
824 KB
Volume
376
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES

An ab initio potential energy surface an
An ab initio potential energy surface and vibrational energy levels of ZnH2
✍ Zheng Guo Huang; Lei Yu; Yu Mei Dai πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 315 KB

## Abstract A three‐dimensional potential energy surface of the electronic ground state of ZnH~2~ (${X}^1\sum \_g^ +$) molecule is constructed from more than 7500 __ab initio__ points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMR

Ab initio potential energy surface and v
Ab initio potential energy surface and vibrational frequencies of N2O
✍ Adrian T. Wong; George B. Bacskay πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 578 KB

Ab initio potential energy surfaces for N\*O, calculated with the CCSD (T) method using [4s, 3p, 2p, 1 f] and [ Ss, 4p, 2d, If] AN0 basis sets are reported. The predicted equilibrium geometry, force constants and harmonic frequencies are in gaod agreement with experiment. The calculated band origina