首页> 外文OA文献 >Application of the Mixed Time-averaging Semiclassical Initial Value Representation method to Complex Molecular Spectra
【2h】

Application of the Mixed Time-averaging Semiclassical Initial Value Representation method to Complex Molecular Spectra

机译:混合时间平均半经典初值的应用   复分子光谱的表示方法

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务,本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文,但由于OA文献来源多样且变更频繁,仍可能出现获取不到、文献不完整或与标题不符等情况,如果获取不到我们将提供退款服务。请知悉。

摘要

The recently introduced mixed time-averaging semiclassical initial valuerepresentation molecular dynamics method for spectroscopic calculations [M.Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] isapplied to systems with up to 61 dimensions, ruled by a condensed phaseCaldeira-Leggett model potential. By calculating the ground state as well asthe first few excited states of the system Morse oscillator, changes of boththe harmonic frequency and the anharmonicity are determined. The methodfaithfully reproduces blueshift and redshift effects and the importance of thecounter term, as previously suggested by other methods. Differently fromprevious methods, the present semiclassical method does not take advantage ofthe specific form of the potential and it can represent a practical tool thatopens the route to direct ab initio semiclassical simulation of condensed phasesystems.
机译:最近引入的混合时间平均半经典初始值表示分子动力学方法用于光谱计算[M.Buchholz,F. Grossmann,和M.Ceotto,J. Chem。物理144,094102(2016)]适用于最大尺寸为61的系统,该系统受凝聚相Caldeira-Leggett模型势的支配。通过计算系统莫尔斯振荡器的基态和前几个激发态,可以确定谐波频率和非谐性的变化。如其他方法先前所建议的,该方法忠实地再现了蓝移和红移效应以及反术语的重要性。与以前的方法不同,本半经典方法没有利用电势的特定形式,它可以代表一种实用的工具,它为指导相态系统从头开始的半经典模拟打开了道路。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

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