The C=O bond length and fc=o,c=o, the corresponding harmonic stretching force constant, are calculated ab initio using the 4-31G basis set (augmented by polarization functions on the sulfur and chlorine) with full geometry optimization for the monosubstituted carbonyl compounds RCHO, where R = H, CH
Influence of electron corelation on the stretch-stretch interaction force constant: ab initio Ci study of CO2
✍ Scribed by Tae-Kyu Ha; C.E. Blom; Hs.H. Günthard
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 291 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Al1 quadratic, cubicand quartic force constantsassociated with the VF\_H and VF\_H.\_\_O stretching of F-H---OH+ have been computed employing the confiiuratbn interaction approach. The contribution of quadrupole excitations was also estimated. The Y~\_\_~, ZJ~H.. .Q modes and the deuterated analogui
## Abstract The OH bond length and the quadratic, cubic, and quartic stretching force constants, calculated __ab initio__ using the unscaled 4‐31G basis set with full geometry optimization, are reported for 30 planar conformers of ten molecules contaning either the COH, NOH, or OOH group. The d