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Photoelectron spectroscopy, photoionization mass spectroscopy, and theoretical study on CCl3SSCN
  • ISSN号：1674-0068
  • 期刊名称：CHINESE JOURNAL OF CHEMICAL PHYSICS
  • 时间：0
  • 页码：93-98
  • 语言：中文
  • 分类：O614.612[理学—无机化学;理学—化学] O433[机械工程—光学工程;理学—光学;理学—物理]
  • 作者机构：[1]Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China, [2]Graduate School of Chinese Academy of Sciences, Beijing 100039, China
  • 相关基金：This work was supported by the Knowledge Innovation Program of the Chinese Academy of Sciences （No.KZCX2-YW-205） and the Hundred Talents Fund, the 973 Program of Ministry of Science and Technology of China （No.2006CB403701）, and the National Natural Science Foundation of China （No.20577052, No.20673123, No.20473094, and No.20503035）.
  • 相关项目：反应活性物种在大气典型颗粒物表面的非均相化学研究
作者： Li Yao|Mao-fa Ge|Lin Du|
关键词： 电光子分光光谱, 光致电离作用, 硫氰酸盐, 光谱学, Photoelectron spectroscopy, Photoionization mass spectroscopy, Electronic structure
中文摘要：

Trichloromethanesulfenyl thiocyanate， CC13SSCN，被光电子产生并且学习光谱学(足) ，光电游离团光谱学(PIMS ) ，和理论计算。这个分子展出笨拙的符合构造，并且在 S-S 债券附近的扭力的角度是 91.4 湩朠湥牥污 ? 整浲吗？

英文摘要：

Trichloromethanesulfenyl thiocyanate, CCl3SSCN, was generated and studied by photoelectron spectroscopy （PES）, photoionization mass spectroscopy （PIMS）, and theoretical calculations. This molecule exhibits a gauche conformation, and the torsional angle around S-S bond is 91.4° due to the sulfur-sulfur lone pair interactions. After ionization, the ground-state cationic-radical form of CCl3SSCN＋ adopts a trans planar main-atom structure with Cs symmetry. The highest occupied molecular orbital （HOMO） of CC13SSCN corresponds to the electrons mainly localized on the sulfur 3p lone pair MO. The first ionization energy is determined to be 10.40 cV.

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期刊信息
  • 《化学物理学报》
  • 中国科技核心期刊
  • 主管单位:中国科协
  • 主办单位:中国物理学会
  • 主编：杨学明
  • 地址：合肥中国科学技术大学
  • 邮编：230026
  • 邮箱：cjcp@ustc.edu.cn
  • 电话：0551-3601122
  • 国际标准刊号：ISSN：1674-0068
  • 国内统一刊号：ISSN：34-1295/O6
  • 邮发代号:26-62
  • 获奖情况:
  • 1998年获安徽省优秀科技期刊一等奖
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4282