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<p>Attempts are made to unravel the ground state H-X-H bond angles in group-15 hydrides (XH<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(_3\)</EquationSource> </InlineEquation>, where X=N, P, As and Sb) via high level quantum chemical calculations. The energy differences between s and p valence orbitals of the central atoms and their linear combinations demonstrate a systematic increase of p and decrease of s orbital character in the involved hybrid orbital as one descends through group-15. This parameter quantitatively indicates the deterioration of s-p orbital overlapping and reveals a systematic decrease in the H-X-H angles from NH<InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(_3\)</EquationSource> </InlineEquation> to SbH<InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(_3\)</EquationSource> </InlineEquation>, and thus corroborates the existing experimental observations.</p>

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On the bond angle variations in XH\(_3\) [X = N, P, As, Sb]

  • 期刊论文

  • 发表日期：

    2025年11月25日

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  • Alberto Guerra-Barroso,
  • Tanmoy Mondal,
  • António J. C. Varandas

摘要

Attempts are made to unravel the ground state H-X-H bond angles in group-15 hydrides (XH \(_3\) , where X=N, P, As and Sb) via high level quantum chemical calculations. The energy differences between s and p valence orbitals of the central atoms and their linear combinations demonstrate a systematic increase of p and decrease of s orbital character in the involved hybrid orbital as one descends through group-15. This parameter quantitatively indicates the deterioration of s-p orbital overlapping and reveals a systematic decrease in the H-X-H angles from NH \(_3\) to SbH \(_3\) , and thus corroborates the existing experimental observations.