基于密度泛函理论的菲分子结构与光谱研究

邹乔; 姜龙; 杜显元; 李兴春; 李鱼

doi:10.3788/fgxb20123312.1389

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基于密度泛函理论的菲分子结构与光谱研究

光谱分析 | 更新时间：2020-08-12

- 基于密度泛函理论的菲分子结构与光谱研究
- Optimization of Phenanthrene Structure and Vibrational Spectra Studies Based on Density Functional Theory
- 发光学报 2012年33卷第12期页码：1389-1397
- 作者机构：
  
  1. 华北电力大学资源与环境研究院北京,102206
  2. 华北电力大学区域能源系统优化教育部重点实验室北京,102206
  3. 中国石油集团安全环保技术研究院北京,102206
- 作者简介：
- 基金信息：
  
  国家"十一五"科技支撑计划(2008BAC43B01)资助项目()
- DOI：10.3788/fgxb20123312.1389
  中图分类号： O657.3;X830.2
- 纸质出版日期：2012-12-10，
  
  收稿日期：2012-9-5，
  
  修回日期：2012-9-18，
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邹乔, 姜龙, 杜显元, 李兴春, 李鱼. 基于密度泛函理论的菲分子结构与光谱研究[J]. 发光学报, 2012,33(12): 1389-1397

ZOU Qiao, JIANG Long, DU Xian-yuan, LI Xing-chun, LI Yu. Optimization of Phenanthrene Structure and Vibrational Spectra Studies Based on Density Functional Theory[J]. Chinese Journal of Luminescence, 2012,33(12): 1389-1397
邹乔, 姜龙, 杜显元, 李兴春, 李鱼. 基于密度泛函理论的菲分子结构与光谱研究[J]. 发光学报, 2012,33(12): 1389-1397 DOI： 10.3788/fgxb20123312.1389.

ZOU Qiao, JIANG Long, DU Xian-yuan, LI Xing-chun, LI Yu. Optimization of Phenanthrene Structure and Vibrational Spectra Studies Based on Density Functional Theory[J]. Chinese Journal of Luminescence, 2012,33(12): 1389-1397 DOI： 10.3788/fgxb20123312.1389.

摘要

选用密度泛函理论(DET)中的B3LYP方法

在6-311++G(d

p)下对菲分子结构进行优化

计算了其振动频率、极化率及热力学参数

对比了菲分子实测光谱图

首次对其振动频率进行了完全归属。此外

分析并讨论了其前线分子轨道、分子静电势和密立根布局

获得了HOMO-LUMO能隙、分子静电势分布、原子电荷分布等与分子性质密切相关的重要数据

为后续其他多环芳烃分子的光谱检测技术及其光谱和电子结构的分析提供了理论基础。

Abstract

The optimum molecular geometry of phenanthrene (PHE) was calculated by the B3LYP method of density functional theory (DFT) using 6-311++G(d

p) basis sets

and data source of vibration frequency

polarizability

and thermo-dynamical parameters were set up. By contrast with the experimental spectra

the vibrational assignment of PHE was discussed. In addition

part of significant parameters such as HOMO-LUMO energy gap

molecular electrostatic potentials and atomic charge were calculated based on the frontier molecular orbital

molecular electrostatic potentials and Mulliken population analyses. This study provides a theoretical support for the spectral detection technology

especially for the analysis of the electronic structure and spectra of PAHs.

关键词

密度泛函理论(DET)菲振动光谱前线分子轨道分子静电势

Keywords

density functional theory (DFT)phenanthrenevibrational spectrafrontier molecular orbitalmolecular electrostatic potentials

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