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A theoretical study of the vibrational spectra, geometry and force field of thiourea

✍ 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

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πŸ“œ SIMILAR VOLUMES


Theoretical prediction of vibrational sp
✍ GΓ‘bor Pongor; GΓ©za Fogarasi; IldikΓ³ MagdΓ³; James E. Boggs; GΓ‘bor Keresztury; Igo πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 797 KB

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

Ab initio molecular geometry and anharmo
✍ Andrzej T. Kowal πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 242 KB

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