...
  • 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 >CALCULATIONS OF THE SPECTRA OF RARE GAS DIMERS AND TRIMERS - IMPLICATIONS FOR ADDITIVE AND NONADDITIVE INTERMOLECULAR FORCES IN NE-2-AR, NE-2-KR, NE-2-XE, AR-2-NE, AR-3, AR-2-KR AND AR-2-XE
【24h】

CALCULATIONS OF THE SPECTRA OF RARE GAS DIMERS AND TRIMERS - IMPLICATIONS FOR ADDITIVE AND NONADDITIVE INTERMOLECULAR FORCES IN NE-2-AR, NE-2-KR, NE-2-XE, AR-2-NE, AR-3, AR-2-KR AND AR-2-XE

机译：稀有气体和杂质的光谱计算-对NE-2-AR，NE-2-KR，NE-2-XE，AR-2-NE，AR-3，AR-2的分子间加性和非加性分子间力的影响-KR和AR-2-XE

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

Calculations of ground-state energies and rotational constants are carried out for a variety of van der Waals dimers and trimers formed from Ne, Ar, Kr and Xe. It is found that the existing pair potentials for Ne-Ar, Ne-Kr and Ne-Xe do not adequately reproduce the measured rotational constants of the van der Waals dimers. Modified pair potentials, with equilibrium distances that differ from the originals by less than 1% but give much better rotational constants, are then proposed. Calculations of rotational constants for Ne-2-Ar, Ne-2-Kr and Ne-2-Xe are carried out using pairwise-additive potentials constructed from both the original and the modified pair potentials. The modified pair potentials give much better agreement with experiment for the trimers as well as the dimers. The effect of an Axilrod-Teller triple-dipole term on the rotational constants is considered, and found to be significant, especially for the A rotational constant. However, the best available Ne-Ne potential is not accurate enough to allow unambiguous information on three-body forces to be extracted. (C) 1995 American Institute of Physics. [References: 30]
机译：对于由Ne，Ar，Kr和Xe形成的各种范德华二聚体和三聚体，进行了基态能量和旋转常数的计算。发现Ne-Ar，Ne-Kr和Ne-Xe的现有对电势不能充分再现范德华二聚体的测量旋转常数。然后提出平衡距离与原始物相差不到1％但给出更好的旋转常数的修饰对电位。 Ne-2-Ar，Ne-2-Kr和Ne-2-Xe的旋转常数的计算是使用由原始和修饰对电位构成的成对加性电位进行的。修饰的对电位使三聚体和二聚体与实验更好地吻合。考虑了Axilrod-Teller三偶极子项对旋转常数的影响，并且发现该影响是显着的，尤其是对于A旋转常数。但是，最佳的可用Ne-Ne电位不够精确，无法提取有关三体力的明确信息。 （C）1995年美国物理研究所。 [参考：30]

著录项

相似文献

  • 外文文献
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