S-O Valence Force Constants of Sulfoxides by Quantum chemical Methods

S-O stretching force constants in a series of symmetrical sulfoxide compounds were calculated from quantum chemical methods. Molecular geometries were obtained from experimental data and from MNDO and PM3 calculations. S-O bond potential energy curves were constructed around the zero-point energy an...

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Veröffentlicht in:	Spectroscopy letters 1992-09, Vol.25 (6), p.873-880
Hauptverfasser:	Vargas, Viactor C., Morales, Raúl G. E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology force constants MNDO Physics PM3 and CNDO calculations Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.) sulfoxide compounds
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