A scaled quantum mechanical reinvestigation of the vibrational spectrum of toluene
β Scribed by Jon Baker
- Book ID
- 108285860
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 169 KB
- Volume
- 865
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The Raman spectrum of coronene was calculated using the scaled quantum mechanical force Γeld approach, based on density functional calculations at the B3LYP/6-31G\* level. This procedure applied to benzene reproduces the position of the gas phase fundamentals with 7 cm-1 absolute mean deviation. Sem
The complete harmonic force field of pyrimidine has been computed at the ab initio Hartree-Fock level using a 4-21 Gaussian basis set. In order to compensate the systematic overestimations of the force constants at the aforementioned level of quantum mechanical approximation, the theoretical force c