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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Intramolecular Vibrational Force Fields for Linear Carbon Chains through an Adaptative Linear Scaling Scheme
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Intramolecular Vibrational Force Fields for Linear Carbon Chains through an Adaptative Linear Scaling Scheme

机译：线性碳链的分子内振动力场通过自适应线性缩放方案。

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摘要

In this work,the vibrational force fields of hydrogen-capped oligoynes of increasing chain lengths are investigated by means of density functional theory calculations.It is shown that the interaction force constants between CC stretching coordinates decrease slowly with the distance between the two bonds considered.The consequence for the frequency dispersion of longitudinal optical(LO)phonons of an infinite polyyne chain is discussed and related to the observed behavior of the spectra of finite-size molecules.Effects of the exchange-correlation functional and of the basis set on the vibrational force constants are also investigated and the need for a scaling procedure is pointed out.Accordingly,new force fields which allow predictions in very good quantitative agreement with the available experimental data for oligoynes have been obtained,providing a sound assignment of alpha and beta lines.
机译：本文通过密度泛函理论计算研究了链长增加的氢封齐聚物的振动力场。研究表明，CC拉伸坐标之间的相互作用力常数随着所考虑的两个键之间的距离逐渐减小。讨论了无限多炔链纵向光学（LO）声子频率色散的结果，并与观察到的有限尺寸分子光谱的行为有关。交换相关函数和基础集对振动的影响相应地，还研究了力常数，并指出了定标程序的必要性。因此，获得了新的力场，该场可以实现与寡聚体的可用实验数据非常定量的预测，并提供了α和β谱线的合理分配。

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