| Structure and Stability of Interstellar Molecule C_3S |
| |
| 作者姓名： | 于海涛 傅宏刚 池玉娟 黄旭日 李泽生 孙家钟 |
| |
| 作者单位： | YU，Hai-Tao a，b FU，Hong-Gang，a，b CHI，Yu-Juan aHUANG，Xu-Ri b LI，Ze-Sheng a，b SUN，Jia-Zhong a，b aCollege of Chemistry and Chemical Engineering，Heilongjiang University，Harbin，Heilongjiang 150080，China bState Key Laboratory of Theoretical and Computational Chemistry，Institute of Theoretical Chemistry，Jilin University，Changchun，Jilin 130023，China |
| |
| 基金项目： | theNationalNaturalScienceFoundationofChina (Nos .2 0 0 1710 15and 2 0 1710 16 ),theNaturalScienceFounda tionofHeilongjiangProvince (No .E0 0 16)andtheScienceFoundationforExcellentYouthofHeilongjiangUniversity |
| |
| 摘 要： | ＩｎｔｒｏｄｕｃｔｉｏｎＳｍａｌｌｃｌｕｓｔｅｒｓｃｏｎｔａｉｎｉｎｇｃａｒｂｏｎａｎｄｓｕｌｆｕｒ,ｓｕｃｈａｓＣＳ ,Ｃ2 ＳａｎｄＣ3 Ｓ ,ｗｈｉｃｈｐｏｓｓｅｓｓｌａｒｇｅｐｅｒｍａｎｅｎｔｄｉｐｏｌｅｍｏｍｅｎｔｓａｎｄｈａｖｅｂｅｅｎｉｄｅｎｔｉｆｉｅｄｉｎｔｈｅｃａｒｂｏｎｓｔａｒＩＲＣ+ 10°2 16ａｎｄｉｎｔｈｅＴａｕｒｕｓｃｏｌｄｍｏｌｅｃｕｌａｒｄｅｎｓｅｃｌｏｕｄＴＭＣ 1,1 7ｈａｖｅａｔｔｒａｃｔｅｄｍｕｃｈａｔｔｅｎｔｉｏｎｂｅｃａｕｓｅｏｆｔｈｅｉｒｉｍｐｏｒｔａｎｔｒｏｌｅｓ…
|
Structure and Stability of Interstellar Molecule C_3S |
| |
| YU,Hai-Tao a,b FU,Hong-Gang,a,b CHI,Yu-Juan aHUANG,Xu-Ri b LI,Ze-Sheng a,b SUN,Jia-Zhong a,b aCollege of Chemistry and Chemical Engineering,Heilongjiang University,Harbin,Heilongjiang ,China bState Key Laboratory of Theoretical and Computational Chemistry.Structure and Stability of Interstellar Molecule C_3S[J].Chinese Journal of Chemistry,2002,20(12):1487-1493. |
| |
| Authors: | YU Hai-Tao a b FU Hong-Gang a b CHI Yu-Juan aHUANG Xu-Ri b LI Ze-Sheng a b SUN Jia-Zhong a b aCollege of Chemistry and Chemical Engineering Heilongjiang University Harbin Heilongjiang China bState Key Laboratory of Theoretical and Computational Chemistry |
| |
| Institution: | YU,Hai-Tao a,b FU,Hong-Gang,a,b CHI,Yu-Juan aHUANG,Xu-Ri b LI,Ze-Sheng a,b SUN,Jia-Zhong a,b aCollege of Chemistry and Chemical Engineering,Heilongjiang University,Harbin,Heilongjiang 150080,China bState Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun,Jilin 130023,China |
| |
| Abstract: | The singlet and triplet potential energy surfaces of interstellar molecule C,S are predicted at the UB3LYP/6–311 (d) and UCCSD(T)/6–311 + G(2df) (single‐point) levels. The linear singlet isomer CCCS with 1 Σ + electronic state is found to be thermodynamically and kinetically the most stable species on the singlet surface followed by other four singlet isomers, which are unstable on the basis of calculated results. On the triplet surface, the lowest‐lying species, which lies 248.79 kJ/mol above linear singlet species CCCS, is chain CCCS connectivity with 3A' electronic state. Other four triplet isomers can be considered as unstable species by means of transition state and potential energy surface scan technologies. The structures, vibrational frequencies, dipole moments and rotational constants of all optimized species are also calculated. |
| |
| Keywords: | potential energy surface C 3S molecule isomerization stability |
| 本文献已被 CNKI 等数据库收录！ |
|
