NCCS^+,CNCS^+和CCNS^+异构体结构的密度泛函与耦合簇方法研究(英文)  

A combined density functional theory and coupled cluster method investigation on the structural nature of NCCS^+, CNCS^+, and CCNS^+

作　　者：于海涛[1] 

机构地区：[1]黑龙江大学化学化工与材料学院,黑龙江哈尔滨150080

出　　处：《黑龙江大学自然科学学报》2006年第5期642-646,共5页Journal of Natural Science of Heilongjiang University

基　　金：Supported by the National Natural Science Foundation of China (20301006) ;the Research Project of Education Department of Hei-longjiang Province(10551234)

摘　　要：NCCS+,CNCS+和CCNS+是[N,C,C,S]+体系中的三个动力学和热力学上稳定性较高的异构体,在精确的实验条件下是可以观察到的.其中,NCCS+是热力学上最稳定的异构体,其次是异构体CNCO+和CCNO+,能量分别比NCCS+高12·98kcal·mol-1和77·34kcal·mol-1.利用计算得到的键长,键特征和正电荷密度分布,本研究揭示了这三个异构体的结构本质.The structural nature of NCCS^＋ , CNCS ^＋ and CCNS ^＋ was investigated, which are three stable linear isomers of the [ N,C,C,S] ＋ system and should be kinetically stable and experimentally observed provided that accurately experimental conditions are available. The linear isomer NCCS ^＋ is ther- modynamically the most stable species followed by CNCO ^＋ and CCNO ^＋ at 12. 98 kcal . mol ^- 1 and 77.34 kcal . mol^-1, respectively. Their structural nature is discussed based on the computed bond lengths, bonding characteristics, and positive charge distribution.

关 键 词：结构本质 [N C C S]^+ 体系异构体 理论方法 

分 类 号：O189.1[理学—数学]