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<p>This article proposes two empirical methods for calculating vibrational zero-point energies (ZPVEs) of organoarsenic compounds. In the first one, the increment of the arsenic atom was determined and incorporated into the Schulman and Disch empirical formula. The second method involved determining the bond contributions of As–H, As–C, As–O, As–Cl, As–S, As–F, and As=O and incorporating these into our already established empirical formula. Results obtained for 120 organoarsenic compounds were compared with available reported values and those computed using the Hartree–Fock (HF/6-31G(d)) and B3LYP/6-31G(d) methods, demonstrating the reliability of the employed empirical approaches in reproducing the ZPVEs of organoarsenic compounds.</p>

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Rapid and accurate estimation of vibrational zero-point energy of organoarsenic compounds

  • 期刊论文

  • 发表日期：

    2025年5月4日

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  • Mahmoud Rahal,
  • Ibrahim Bouabdallah,
  • Rachid Drissi El Bouzaidi,
  • Lghazi Youssef,
  • Said Belaaouad,
  • Abdeslam El Hajbi

摘要

This article proposes two empirical methods for calculating vibrational zero-point energies (ZPVEs) of organoarsenic compounds. In the first one, the increment of the arsenic atom was determined and incorporated into the Schulman and Disch empirical formula. The second method involved determining the bond contributions of As–H, As–C, As–O, As–Cl, As–S, As–F, and As=O and incorporating these into our already established empirical formula. Results obtained for 120 organoarsenic compounds were compared with available reported values and those computed using the Hartree–Fock (HF/6-31G(d)) and B3LYP/6-31G(d) methods, demonstrating the reliability of the employed empirical approaches in reproducing the ZPVEs of organoarsenic compounds.