In this work, equilibrium geometry, bond energy, harmonic and anharmonic spectral parameters of the monomers of CH3CHO, HF molecules and CH3CHO···HF, CH3COH···FH complexes were calculated using the set of bases MP2/6-311++G(3df, 3pd). Anharmonic calculations were performed using second-order vibration theory. The binding energies of CH3CHO ··· HF and CH3COH ··· FH complexes are 10.1 kcal/mol and 1.7 kcal/mol, respectively.
| Mualliflar | Nurmurodova, G., Murodov, G., Khujamov, U., Buturlimova, M. |
|---|---|
| Jurnal | O‘zbekiston fizika jurnali |
| Nashr sanasi | 2022-11-16 |
| Jild | 24 |
| Son | 4 |
| Betlar | 310-313 |
| Til | Ingliz |
| DOI | 10.52304/.v24i4.388 |
DOI: 10.52304/.v24i4.388 · Maqolaning asl sahifasi
неэмпирические расчеты, интенсивность, гармонические и ангармонические расчетные параметры, энергия, галогенная связь, водородная связь, harmonic and anharmonic calculation, energy, halogen bonding, hydrogen bonding
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