The use of internal cartesian coordinates for describing molecular vibrations
โ Scribed by A. S. Makhnev
- Book ID
- 110184444
- Publisher
- International Academic Publishing Co (Nauka/Interperiodica)
- Year
- 2009
- Tongue
- English
- Weight
- 169 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0036-0244
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
We consider several different coordinate systems for calculating vibrational energy levels of the water molecule. The relative effectiveness of the various coordinate systems is judged by comparing the error in predicting the ground vibrational level energy using a self-consistent wave function. Rad
## ลฝ . A direct transfer of Cartesian molecular force fields FF and electric property tensors is tested on model systems and compared to transfer in internal coordinates with an aim to improve simulation of vibrational spectra for larger molecules. This Cartesian transformation can be implemented