73 research outputs found
Structure and vibrational spectra of mononitroalkanes
Get PDFStructures and force fields for several mononitroalkane molecules were determined by ab initio quantum-chemical methods. The data obtained were used for calculation of the frequencies and modes of normal vibrations. Potentialities of different methods (RHF, MP2, and B3LYP) and basis sets for estimation of the structures and spectra were studied
Structure and vibrational spectra of mononitroalkanes
No full textStructures and force fields for several mononitroalkane molecules were determined by ab initio quantum-chemical methods. The data obtained were used for calculation of the frequencies and modes of normal vibrations. Potentialities of different methods (RHF, MP2, and B3LYP) and basis sets for estimation of the structures and spectra were studied
Structure and vibrational spectra of mononitroalkanes
No full textStructures and force fields for several mononitroalkane molecules were determined by ab initio quantum-chemical methods. The data obtained were used for calculation of the frequencies and modes of normal vibrations. Potentialities of different methods (RHF, MP2, and B3LYP) and basis sets for estimation of the structures and spectra were studied
Structure and vibrational spectra of mononitroalkanes
Get PDFStructures and force fields for several mononitroalkane molecules were determined by ab initio quantum-chemical methods. The data obtained were used for calculation of the frequencies and modes of normal vibrations. Potentialities of different methods (RHF, MP2, and B3LYP) and basis sets for estimation of the structures and spectra were studied
Calculation of atomization enthalpies of nitrogen-containing compounds based on a mechanical model
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Modified scheme for calculation of atomization enthalpies of molecules within the framework of the MINDO/3 method
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