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Research Paper | Physics | India | Volume 12 Issue 3, March 2023 | Rating: 4.8 / 10
Molecular Structure, Vibrational Analysis, Molecular Electrostatic Potential and HOMO-LUMO Analysis of 2, 3, 3, 3-Tetrafluoropropene (HFO-1234yf)-An Environment Friendly Refrigerant
Maya Yadav | Raj Kumar Singh Yadav
Abstract: The present study employs the DFT approach to perform a theoretical structural analysis of 2,3,3,3-Tetrafluoropropene (HFO-1234yf), which leads to the characterization of its molecular structure, harmonic vibrational frequencies, molecular properties, molecular electrostatic potential (MEP) mapping, and HOMO-LUMO analysis. The calculated geometrical parameters and frequencies of the fundamentals are determined to exhibit a satisfactory level of agreement with the experimental data.
Keywords: DFT, Optimized geometry, Vibrational frequencies
Edition: Volume 12 Issue 3, March 2023,
Pages: 1625 - 1631