Computational Studies Onmolecular Structure OF Ch3cho•••Hx(X=F, Cl) Complexes
G. (G'ayrat) MurodovDocent of the Departament of the Optics, Samarkand state university, UzbekistanUtkirjon HolikulovPhD student’s ofthe Departament of Optics, Samarkand state university, UzbekistanGulshan NurmurodovaPhD student’s ofthe Departament of Optics, Samarkand state university, UzbekistanT. HasanovSophomore master of the Department of Optics, Samarkand State University, Uzbekistan
2022en
Ochiq kirishOlmos
ABI
Annotatsiya
In this work, the optimal geometries, charge distribution, bond energies, harmonic and anharmonic spectral parameters of hydrogen-bonded CH3CHO•••HX (X= F, Cl) complexes were calculated using non-empirical (ab initio) calculations based on the MP2/6-311++G(3df,3pd) set of functions. In the formation of heterodimers, changes in the frequency and intensity of monomeric vibrations were investigated.
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