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Structural properties of possible interstellar valence anions of the series HCnN- (n = 3, 5, 7, 9).
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2020-07-09 , DOI: 10.1039/d0cp02666b
Stanka Jerosimić 1 , Milan Milovanović , David Koprivica , Roland Wester , Franco A Gianturco
Affiliation  

In this contribution we investigate the structural properties of stable anions of small carbon clusters, with one nitrogen and one hydrogen atoms attached to the C-cluster, to surmise their possible existence in the Interstellar Medium (ISM). Many possible configurational (geometrical) isomers with positive vertical electron detachment values are presented, and arranged according to their relative energy. Specific attention is paid to the structures of the lowest-energy valence isomers, the chain-structures of HC7N and HC9N anions with quasilinear and linear geometry, respectively. They exhibit relatively large permanent dipole moments (2.697 and 5.034 Debye) and adiabatic electron affinities (AEAs) of 1.13 and 1.35 eV. Isomers of the HNCn family and many branched structures are possible stable species viable for detection in the ISM.

中文翻译:

HCnN-系列的可能的星际价态阴离子的结构性质(n = 3、5、7、9)。

在这项贡献中,我们研究了小碳簇的稳定阴离子的结构性质,该小簇具有一个氮和一个氢原子连接到C簇上,以推测它们在星际介质(ISM)中的可能存在。提出了许多可能的具有正垂直电子脱离值的正构(几何)异构体,并根据它们的相对能量进行排列。具体着眼于最低能量价异构体的结构,的HC链结构7 ñ -和HC 9 Ñ -具有准线性和线性几何结构的阴离子。它们表现出相对较大的永久偶极矩(2.697和5.034德拜),绝热电子亲和力(AEA)为1.13和1.35 eV。在HNC异构体ñ -家庭和许多分支的结构是可能的稳定种可行的检测在ISM。
更新日期:2020-08-05
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