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

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of Computational Chemistry Pub Date : 2024-08-23 DOI:10.1002/jcc.27485
Lenin J. Díaz Soto, Ricardo R. Oliveira, Leonardo Baptista, Enio F. da Silveira, Marco Antonio Chaer Nascimento
{"title":"Energy and spectroscopic parameters of neutral and cations isomers of the CnH2 (n = 2–6) families using high-level ab-initio approaches","authors":"Lenin J. Díaz Soto,&nbsp;Ricardo R. Oliveira,&nbsp;Leonardo Baptista,&nbsp;Enio F. da Silveira,&nbsp;Marco Antonio Chaer Nascimento","doi":"10.1002/jcc.27485","DOIUrl":null,"url":null,"abstract":"<p>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<sub>n</sub>H<sub>2</sub> (<i>n</i> = 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) (<i>n</i> = 2–5) and CCSD(T)/cc-pVTZ (<i>n</i> = 6) levels, reveal that the topology of the most stable isomer vary with <i>n</i> and the charge. Out of 674 harmonic frequencies, those with maximum intensity are generally in the 3000–3500 cm<sup>−1</sup> range. Analysis of 169 vertical transition energies calculated with the EOM-CCSD approach, suggest three C<sub>6</sub>H<sub>2</sub> 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.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"45 32","pages":"2793-2804"},"PeriodicalIF":3.4000,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Computational Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.27485","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

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 CnH2 (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.

Abstract Image

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
利用高级非原位方法研究 CnH2(n = 2-6)族中性异构体和阳离子异构体的能量和光谱参数。
利用高水平的非原位方法研究了之前通过等离子解吸质谱法(PDMS)从固体甲烷的离子诱导解吸中检测到的阳离子物种和中性物种。从一组属于 CnH2(n = 2-6)家族的 25 个阳离子和 26 个中性结构中,获得了能量、旋转常数、谐振频率、电荷分布和激发能量。在 CCSD(T)-F12、CCSD(T)-F12/RI/(cc-pVTZ-F12、cc-pVTZ-F12-CABS、cc-pVQZ/C) (n = 2-5) 和 CCSD(T)/cc-pVTZ (n = 6) 水平的 ZPVE 校正能量显示,最稳定异构体的拓扑结构随 n 和电荷而变化。在 674 个谐波频率中,强度最大的频率一般在 3000-3500 cm-1 范围内。利用 EOM-CCSD 方法计算的 169 个垂直转变能量分析表明,有三种 C6H2 物种可能是星际扩散带(DIB)的载体。对中性物质和阳离子物质的性质进行系统比较有助于复杂基质的结构描述。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
期刊最新文献
Comprehensive Analysis of Deuterium Isotope Effects on Ionic H3O+…π Interactions Using Multi-Component Quantum Mechanics Methods MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O13C18O CoTCNQ as a Catalyst for CO2 Electroreduction: A First Principles r2SCAN Meta-GGA Investigation Groupy: An Open-Source Toolkit for Molecular Simulation and Property Calculation Tuning Electronic Relaxation of Nanorings Through Their Interlocking
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1