Energy and spectroscopic parameters of neutral and cations isomers of the CnH2 (n = 2–6) families using high-level ab-initio approaches,Journal of Computational Chemistry

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Energy and spectroscopic parameters of neutral and cations isomers of the CnH2 (n = 2–6) families using high-level ab-initio approaches
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-08-23 , DOI: 10.1002/jcc.27485
Lenin J Díaz Soto ₁ , Ricardo R Oliveira ₁ , Leonardo Baptista ₂ , Enio F da Silveira ₃ , Marco Antonio Chaer Nascimento ₁

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Cationic species, previously detected from ion-induced desorption of solid methane by plasma desorption mass spectrometry (PDMS), and neutral species, are investigated using high-level ab-initio approaches. From a set of 25 cationic and 26 neutral structures belonging to C_nH₂ (n = 2–6) families, it was obtained the energy, rotational constants, harmonic vibrational frequency, charge distribution and excitation energies. The ZPVE-corrected energies, at CCSD(T)-F12; CCSD(T)-F12/RI/(cc-pVTZ-F12, cc-pVTZ-F12-CABS, cc-pVQZ/C) (n = 2–5) and CCSD(T)/cc-pVTZ (n = 6) levels, reveal that the topology of the most stable isomer vary with n and the charge. Out of 674 harmonic frequencies, those with maximum intensity are generally in the 3000–3500 cm⁻¹ range. Analysis of 169 vertical transition energies calculated with the EOM-CCSD approach, suggest three C₆H₂ species as potential carriers of the diffuse interstellar bands (DIB). Systematic comparison of properties between neutral and cationic species can assist in the structural description of complex matrices.

中文翻译：

使用高级 ab-initio 方法分析 CnH2 （n = 2–6）族的中性和阳离子异构体的能量和光谱参数

先前通过等离子体解吸质谱法（PDMS）从固体甲烷的离子诱导解吸中检测到的阳离子物质和中性物质，使用高水平的 ab-initio 方法进行研究。从属于 C_nH₂ （n = 2-6）族的一组 25 个阳离子结构和 26 个中性结构中，获得了能量、旋转常数、谐波振动频率、电荷分布和激发能量。CCSD（T）-F12 处的 ZPVE 校正能量;CCSD（T）-F12/RI/（cc-pVTZ-F12， cc-pVTZ-F12-CABS， cc-pVQZ/C）（n = 2–5）和 CCSD（T）/cc-pVTZ （n = 6）水平揭示了最稳定的异构体的拓扑结构随 n 和电荷的变化而变化。在 674 个谐波频率中，具有最大强度的谐波频率通常在 3000-3500 cm⁻¹ 范围内。对使用 EOM-CCSD 方法计算的 169 个垂直跃迁能量的分析表明，三种 C₆H₂ 物种是弥散星际带（DIB）的潜在载流子。中性和阳离子物质之间性质的系统比较有助于复杂基质的结构描述。

更新日期：2024-08-23

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