A quantum mechanical force field for amidocyano-pyridinium methylide. Force field transferability to the cycloimmonium ylides
نویسندگان
چکیده
منابع مشابه
Scaled Quantum Mechanical (SQM) Force Field Calculations
By ab initio quantum mechanical calculations on P 2 S^ its equilibrium energy, geometry and vibrational frequencies along with their PED values have been obtained. The basis sets STO-5G, 6-31G, STO-5G* and 6-31G* were employed, and force field calculations were carried out at the STO-5G and the STO-5G* levels. The calculations show that the assignment for some bands between 180 and 260 cm " 1 s...
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ژورنال
عنوان ژورنال: Electronic Journal of Theoretical Chemistry
سال: 1997
ISSN: 1082-4928,1082-4928
DOI: 10.1002/ejtc.39