• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >VIBRATIONAL ANALYSES OF TRANS-POLYACETYLENE BASED ON AB INITIO SECOND-ORDER MOLLER-PLESSET PERTURBATION CALCULATIONS OF TRANS-OLIGOENES
【24h】

VIBRATIONAL ANALYSES OF TRANS-POLYACETYLENE BASED ON AB INITIO SECOND-ORDER MOLLER-PLESSET PERTURBATION CALCULATIONS OF TRANS-OLIGOENES

机译：基于反式寡聚体从头算二阶Moller-Pleset扰动计算的反式-聚乙烯的振动分析

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

Structures and vibrational force fields of all-trans-oligoenes of various chain lengths are studied by ab initio molecular orbital (MO) calculations at the second-order Moller-Plesset perturbation (MP?) level with the 3-21G and 6-31G* basis sets. Dependencies of the structure parameters and the force constants of trans-oligoenes on the chain length and the position in the chain are analyzed quantitatively. The structure and the force field of trans-polyacetylene are extrapolated from those of trans-oligoenes. Normal coordinate calculations are performed for trans-polyacetylene on this basis. The following results show the reliability of the structure and the vibrational force field of trans-polyacetylene obtained in the present study. (1) The calculated C=C and C-C bond lengths of trans-polyacetylene are in satisfactory agreement with the observed. (2) The calculated delta=0 (null phase difference) frequencies are in good agreement with the observed infrared and Raman frequencies. (3) The calculated phonon dispersion curves are consistent with some criteria obtained experimentally. (4) Most of the observed infrared bands which do not correspond to the delta=0 frequencies of trans-polyacetylene are assignable to peaks in the profile of the calculated density of vibrational states. (5) The calculated hydrogen-amplitude-weighted density of states is in reasonable agreement with the observed inelastic neutron scattering spectrum. (C) 1995 American Institute of Physics. [References: 73]
机译：通过从头算分子轨道（MO）在3-21G和6-31G *的二阶Moller-Plesset扰动（MP？）级别上进行的从头算分子轨道（MO）计算，研究了各种链长的全反式低聚烯烃的结构和振动力场。基集。定量分析了结构参数和反式低聚烯烃的力常数对链长和链中位置的依赖性。反式聚乙炔的结构和力场是由反式聚乙炔的结构和力场推断的。在此基础上对反式聚乙炔进行正态坐标计算。以下结果显示了本研究中获得的反式聚乙炔的结构可靠性和振动力场。 （1）反式聚乙炔的C ＝ C和C-C键长的计算值与观察值令人满意。 （2）计算的delta = 0（零相位差）频率与观察到的红外和拉曼频率非常吻合。 （3）计算得出的声子色散曲线与实验得出的一些标准相符。 （4）观察到的大多数不对应于反式聚乙炔的delta = 0频率的红外波段可分配给计算出的振动态密度分布图中的峰。 （5）计算得到的氢振幅加权态密度与观测到的非弹性中子散射光谱合理一致。 （C）1995年美国物理研究所。 [参考：73]

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