A study of H2CO•••HF Complex by Advanced Quantum Mechanical Methods

  • A. Amonov Samarkand State University, Department of Physics
  • G. Murodov Samarkand State University, Department of Physics
  • K. G. Tokhadze Saint Petersburg State University, Department of Physics
  • A. Jumabaev Samarkand State University, Department of Physics
  • G. Nurmurodova Samarkand State University, Department of Physics
Keywords: stabilization geometry, hydrogen bond, harmonic and anharmonic frequencies, blue shift, complex formation energy

Abstract

Our research is focused on the ab initio calculations of the equilibrium structures, binding energies, harmonic and anharmonic vibrational frequencies of a hydrogen-bonded complex, which is formed between formaldehyde H2CO and hydrogen fluoride HF, using the Gaussian 09 package of programs with full 6311++G(3df, 3pd) basis sets in the MP2 second-order perturbation theory and CCSD(T) methods. Harmonic and anharmonic vibrational frequencies and intensities of the H2CO···HF complex were calculated by the Gaussian 16 package programs within the same approximation. Geometric changes and frequency shifts at the complex formation were evaluated. The H2CO···HF complex formation energy and the dipole moment were calculated in the CCSD(T)6311++G(3df, 3pd) approximation to be equal, respectively, to 7.78 kcal/mol and 4.2 D. Changes of the geometric, spectral, and energetic parameters of the complex proved the existence of a stable hydrogen bond F–H···O=CH2 between the components.

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Published
2020-04-17
How to Cite
Amonov, A., Murodov, G., Tokhadze, K., Jumabaev, A., & Nurmurodova, G. (2020). A study of H2CO•••HF Complex by Advanced Quantum Mechanical Methods. Ukrainian Journal of Physics, 65(4), 304. https://doi.org/10.15407/ujpe65.4.304
Section
Optics, atoms and molecules