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Structures and Vibrational Spectra of Protonated Acetone Clusters
Xu Xuesong,Hu Zhan,Jin Mingxing,Liu Hang,Ding Dajun*
Author NameAffiliationE-mail
Xu Xuesong Institute of Atomic and Molecular Physics State Key Laboratory of Theoretical and Computational ChemistryJilin UniversityChangchun 130012  
Hu Zhan Institute of Atomic and Molecular PhysicsJilin UniversityChangchun 130012  
Jin Mingxing Institute of Atomic and Molecular PhysicsJilin UniversityChangchun 130012  
Liu Hang Institute of Atomic and Molecular PhysicsJilin UniversityChangchun 130012  
Ding Dajun* Institute of Atomic and Molecular PhysicsJilin UniversityChangchun 130012 dajund@mail.jlu.edu.cn 
Abstract:
The stable structures and vibrational spectra of protonated acetone molecule clusters with different sizes (CH3COCH3)nH +(n=1-7)are calculated at the 6-31G(d)level by means of density functional theory (B3LYP)quantum chemical calculations. The corresponding energies are analyzed at the level B3LYP/6-311+G(3df,2p)in order to obtain more accurate results. The proton affinity of neutral cyclic acetone molecule clusters increases with the increasing of cluster size. The calculated results show that the protonated acetone clusters have certain growth regularity with forming a solvation shell at the beginning and then new added acetone molecule attacking different active sites including the middle carbon atoms and the different methyl in solvation shell. The IR spectra of the protonated clusters are more complicate than that of neutral ones. The strongest peaks result from the movement of the proton between the two oxygen atoms in solvant shell apart from the case of n=1. Carbonyl stretching vibraional peaks split into the more and more and in general the corresponding intensities are weakened due to the protonation with the increasing of cluster size.
Key words:  Protonated,Acetone cluster,B3LYP method,Vibrational spectrum
FundProject:
质子化丙酮分子团簇的结构和振动光谱
许雪松,胡湛,金明星,刘航,丁大军*
摘要:
用密度泛函B3LYP/ 6-31G(d)方法,对质子化丙酮分子团簇(CH3COCH3)nH +(n=1~7)弱相互作用体系进行了全自由度能量梯度优化,得到了该系列团簇的稳定结构及其对应的体系能量. 通过对构型的分析得出了质子化丙酮分子团簇(CH3COCH3)nH+(n=1~7)的生长规律. 计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势. 分析讨论了质子化团簇的红外振动光谱,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动,而且随着团
关键词:  质子化  团簇  B3LYP 方法  振动光谱
DOI:10.1088/1674-0068/17/1/21-27
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