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This work presents a theoretical investigation on the ground state of group 12 metalGroup 12 metals mono-carbides ZnC, CdC, HgC, and mono-nitrides ZnN, CdN, HgN, using the high-precision CCSD(T)CCSD(T) method and various selected density functional theory DFTDensity Functional Theory (DFT) methods, including B3LYP, CAM-B3LYP, wB97XD, and M06-2X in conjunction with the aug-cc-pVTZ-PP basis set. The analysis of equilibrium bond lengths Re, vibrational frequencies ωe, dipole moment (μ), ionization energy (IE), and electron affinity (AE) has been reported. The results reveal stronger bonds in carbides compared to nitrides and highlight significant relativistic effects, especially for heavier metals. They allow for a detailed comparison of each functional’s accuracy relative to CCSD(TCCSD(T)), revealing important trends in bonding strength, polarity, and reactivity across the different series. CAM-B3LYP and wB97XD functionals show excellent agreement with CCSD(TCCSD(T)), confirming their reliability in heavy-metal spectroscopy. This work provides critical theoretical insights that can guide experimental research and materials design involving transition metal-based diatomic species.

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Theoretical Investigation of the Spectroscopy and Electronic Structure of Group 12 Metal Carbides and Nitrides

  • 会议论文

  • 发表日期：

    2026年

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  • Nabil Ezarfi,
  • A. T. Benjelloun,
  • M. Benzakour,
  • M. Mcharfi

摘要

This work presents a theoretical investigation on the ground state of group 12 metalGroup 12 metals mono-carbides ZnC, CdC, HgC, and mono-nitrides ZnN, CdN, HgN, using the high-precision CCSD(T)CCSD(T) method and various selected density functional theory DFTDensity Functional Theory (DFT) methods, including B3LYP, CAM-B3LYP, wB97XD, and M06-2X in conjunction with the aug-cc-pVTZ-PP basis set. The analysis of equilibrium bond lengths Re, vibrational frequencies ωe, dipole moment (μ), ionization energy (IE), and electron affinity (AE) has been reported. The results reveal stronger bonds in carbides compared to nitrides and highlight significant relativistic effects, especially for heavier metals. They allow for a detailed comparison of each functional’s accuracy relative to CCSD(TCCSD(T)), revealing important trends in bonding strength, polarity, and reactivity across the different series. CAM-B3LYP and wB97XD functionals show excellent agreement with CCSD(TCCSD(T)), confirming their reliability in heavy-metal spectroscopy. This work provides critical theoretical insights that can guide experimental research and materials design involving transition metal-based diatomic species.