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<p>The performance of sensing and optical devices is closely linked to the molecular polarizability response, a property significantly influenced by the polarizability tensor’s isotropic and anisotropic components. In this study, we investigate the impact of vibrational motion on polarizability. We analyze how intramolecular vibrations affect the polar properties of molecules commonly employed in refrigerants and gas detection technologies. Our computational estimates align well with experimental data. It is revealed that vibrational effects can introduce uncertainties of up to 6% in sensing devices and 50% in optical devices due to nuclear oscillations. Furthermore, normal mode analysis highlights specific vibrational modes that enhance molecular polarizability.</p>

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Vibrational effects on polarizability: insights from normal mode analysis

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年4月4日

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  • Tiago de Sousa Araújo Cassiano,
  • Víctor de Souza Assumção Bonfim,
  • Pedro Henrique de Oliveira Neto,
  • Demétrio Antônio da Silva Filho

摘要

The performance of sensing and optical devices is closely linked to the molecular polarizability response, a property significantly influenced by the polarizability tensor’s isotropic and anisotropic components. In this study, we investigate the impact of vibrational motion on polarizability. We analyze how intramolecular vibrations affect the polar properties of molecules commonly employed in refrigerants and gas detection technologies. Our computational estimates align well with experimental data. It is revealed that vibrational effects can introduce uncertainties of up to 6% in sensing devices and 50% in optical devices due to nuclear oscillations. Furthermore, normal mode analysis highlights specific vibrational modes that enhance molecular polarizability.