Force constants, vibrational assignment and equilibrium geometry for isocyanic acid
✍ Scribed by Peter Botschwina; Edgar Nachbaur; Bernd M. Rode
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 328 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Harmonic and several cubic force constants for HNCO have been calculated from ab initio SCF wavefunctions by kIlaY*s force method. An exceptionally large value of 1.1 aJ A" is predicted for the stretch-bend coupling cons@nt fRla (NC, IiNC). Comparison is made betweerr the force constants cdcuhtec! for HNC, HNCO, and HNCH2. In weement with previous CNDO/Z calctitions a nonlinear NC0 group has been czlcuhted. The calculations strongly support the assignment of the observed vibrational frequency at 777.1 cm-l to the out-of-plane vibration. * For appliktions of the force method until 1974 see re'fer-enceS in ref. [9] _