A theoretical study of the vibrational spectra, geometry and force field of thiourea
β Scribed by Amrendra Vijay; D.N Sathyanarayana
- Book ID
- 108008805
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 708 KB
- Volume
- 49
- Category
- Article
- ISSN
- 1386-1425
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
Potential energy surface (PES) of thiourea, SC(NH 2 ) 2, has been searched for stable conformers under C 1 , C s , C 2 , and C 2v symmetry constraints by post-Hartree-Fock ab initio methods with electron correlation level varying from second-order Moeller-Plesset perturbation theory (MP2) to quadrat