Ab Initio Calculations for Detectable New Isomers of Interstellar Carbon-Chain Radicals Cn(n=2a€“8)

Takahashi Junko

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Ab Initio Calculations for Detectable New Isomers of Interstellar Carbon-Chain Radicals Cn(n=2a€“8)

机译：星际碳链自由基Cn（n = 2a-8）的可检测新异构体的从头算计算

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Detectablenewisomersofinterstellarcarbon-chain(linear)radicals,Cn(n=2a€“8),wereinvestigatedtheoreticallybasedonabinitioquantumchemicalcalculations.ThemolecularcharacteristicsofvariousCn(n=3a€“8)isomerswereexamined,anditwasfoundthat3-ringisomers(isomerswithathree-member-carbon-ring)ofC3H,C5H,andC7Hareatalowenergylevelrelativetolinearisomers,andthattheirdipolemomentsaresufficientlylarge.TheformationmechanismsofC3HandC5Hwerealsoexamined,anditwasfoundthatbothlinear-and3-ring-C3HandC5Hcanbeformedvianeutral-neutralreactions,C+C2H2a?’C3H+HandC+C4H2a?’C5H+H,respectively,ininterstellarspace.Thesefactsstronglysuggestthatcarbon-ring-chainradicals,C5HandC7H,areanewseriesofinterstellarmoleculesthatwillbedetectableinthelaboratoryandinterstellarspace.

机译：我们从理论上研究了二元碳氢化合物（线性）基团（线性）自由基的可检测新异构体Cn（n = 2a-8），研究了各种Cn（n = 3a-8）异构体的分子特性，研究了三元和三价的环状三聚体，认为其具有3个环状异构体（C）和3个环状异构体。 .TheformationmechanismsofC3HandC5Hwerealsoexamined，anditwasfoundthatbothlinear-AND3环的C3HandC5Hcanbeformedvianeutral-neutralreactions，C + C2H2a？ 'C3H + HandC + C4H2a？' C5H + H分别ininterstellarspace.Thesefactsstronglysuggestthatcarbon - 环 - chainradicals，C5HandC7H，areanewseriesofinterstellarmoleculesthatwillbedetectableinthelaboratoryandinterstellarspace。

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《PASJ: Publications of the Astronomical Society of Japan》 |2000年第3期|共页
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Takahashi Junko;
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专利

1. A CORRELATED AB INITIO STUDY OF LINEAR CARBON-CHAIN RADICALS CNH (N=2-7) [J] . Woon DE. Chemical Physics Letters . 1995,第1a2期

机译：线性碳链自由基CNH（N = 2-7）的相关从头算研究
2. Relocalization in Floppy Free Radicals: Ab Initio Calculations of the C_3H_3O Isomers [J] . A. L. Cooksy The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第26期

机译：软盘自由基中的重新定位：C_3H_3O异构体的从头算
3. The energetics and structural properties of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations and anions from ab initio calculations [J] . Puzzarini C, Gambi A The Journal of Chemical Physics . 2005,第6期

机译：从头算计算重氮甲基（HCNN）和氰亚甲基（HNCN）自由基及其相关阳离子和阴离子的能量和结构性质
4. GAS CHROMATOGRAPHY/FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY AND AB INITIO PROTON AFFINITY CALCULATIONS OF HYDROCARBON ISOMERS IN PETROLEUM [C] . Indira K. Silwal, Zhaohui Luo, Jayendran C. Rasaiah ACS National Meeting . 2008

机译：气相色谱/傅里叶变换离子回旋谐振质谱和石油中烃异构体的AB Initio质子亲和计算
5. Photoionization and Photoelectron Studies of Transient Molecules and Radicals & High-level ab initio Calculations of Molecular Energetic and Spectroscopic Properties and Benchmarking with Experiments [D] . Lam, Chow-shing 2011

机译：瞬态分子和自由基的光电离和光电子研究以及分子能级和光谱性质的高级从头计算和实验基准
6. Detection of interstellar HCS and its metastable isomer HSC: new pieces in the puzzle of sulfur chemistry [O] . M. Agúndez, N. Marcelino, J. Cernicharo, -1

机译：星际HCS及其亚稳态异构体HSC的检测：硫化学难题中的新发现
7. Ab Initio Calculations for Detectable New Isomers of Interstellar Carbon-Chain Radicals Cn(n=2–8) [O] . Junko Takahashi 2000

机译：AB Initio Cn（n = 2-8）的可检测到的新异构体的初始算法
8. Correlated Ab Initio Study of Linear Carbon-Chain Radicals C(sub n)H (n=2-7) [R] . Woon, D. E. 1995

机译：线性碳链自由基C（sub n）H（n = 2-7）的相关从头算研究

Ab Initio Calculations for Detectable New Isomers of Interstellar Carbon-Chain Radicals Cn(n=2a€“8)

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