Vibrational analysis of AB initio potential energy surfaces for nitryl fluoride
β Scribed by M. Schoenborn; I. G. Csizmadia
- Book ID
- 112998928
- Publisher
- Springer-Verlag
- Year
- 1969
- Weight
- 506 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0001-6705
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A threeβdimensional 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 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