...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An ab Initio Investigation of the Ground and First Two Excited Electronic States of the Difluoromethyl Radical
【24h】

An ab Initio Investigation of the Ground and First Two Excited Electronic States of the Difluoromethyl Radical

机译：从头开始研究二氟甲基自由基的基态和前两个激发电子态

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Ab initio calculations have been performed to determine the structure and energies of the ground and first two excited electronic states of CHF_2. The 6-31+G~*, 6-311++G~(**), aug-ccpVDZ, and aug-cc-pVTZ basis sets were utilized at the MP2 and CCSD(T) levels of theory for the structures and energies of minima and transition states on the ground electronic surface. The 6-31+G~*, 6-311 + +G~(**) basis sets were utilized at the CIS, CASSCF, and MRCI levels of theory for characterization of the excited electronic states. The ground state was found to be pyramidal, the first excited state is possibly dissociative and the second excited state planar. Vertical transition energies for transitions from the ground to the first and second excited states were found to range from 61 355 to 71 372 cm~(-1) at the CIS level of theory. Shallow local minima on the A state potential energy surface with long C-H bonds of about 2.0 A were located by using two-dimensional potential surface scans. Upon excitation to the B state, the C-H bond stays constant near 1.08 A, the C-F bond lengthens from 1.33 to 1.45 A, the H-C-F bond angle increases from 114 °to 133 °, and the F-C-F angle decreases from 110 ° to 93 °.
机译：已经进行了从头算来确定CHF_2的基态和能量以及前两个激发电子态的结构和能量。在MP2和CCSD（T）的理论水平上，使用了6-31 + G〜*，6-311 ++ G〜（**），aug-ccpVDZ和aug-cc-pVTZ基础集来构造和接地电子表面的最小能量和过渡态能量。在CIS，CASSCF和MRCI理论水平上使用6-31 + G〜*，6-311 + + G〜（**）基集来表征受激电子态。发现基态是金字塔形的，第一激发态可​​能是解离的，第二激发态是平面的。在CIS的理论水平上，从地面跃迁到第一和第二激发态的垂直跃迁能量范围为61 355至71 372 cm〜（-1）。通过使用二维电势表面扫描，在A状态势能表面上具有约2.0 A的长C-H键的浅局部最小值被定位。激发到B状态时，C-H键在1.08 A附近保持恒定，C-F键从1.33 A延长至1.45 A，H-C-F键角从114°增大至133°，F-C-F键角从110°减小至93°。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号