外场作用下CO_(2)分子结构及特性研究  

Molecular structure and properties of carbon dioxide under external electric field

作　　者：杨涛[1,3] 吉俊懿 邓俊[1,4] 王俊[1,4] 曾成华 YANG Tao;JI Jun-Yi;DENG Jun;WANG Jun;ZENG Cheng-Hua(School of Biological and Chemical Engineering,Panzhihua University,Panzhihua 617000,China;School of Chemical Engineering,Sichuan University,Chengdu 610064,China;Material Corrosion and Protection Key Laboratory of Sichuan Province,Sichuan University of Science and Engineering,Zigong 643000,China;Sichuan Provincial Key Lab of Process Equipment and Control,Sichuan University of Science and Engineering,Zigong 643000,China)

机构地区：[1]攀枝花学院生物与化学工程学院,攀枝花617000 [2]四川大学化学工程学院,成都610064 [3]四川轻化工大学材料腐蚀与防护四川省重点实验室,自贡643000 [4]四川轻化工大学过程装备与控制工程四川省高校重点实验室,自贡643000

出　　处：《四川大学学报（自然科学版）》2021年第5期98-104,共7页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(21776187);四川省重点实验室开放基金(2019CL20);四川省高校重点实验室开放基金(GK201916,GK201903)。

摘　　要：以CC-PVDZ为基组,采用筛选的B1B95密度泛函方法研究了不同外电场对CO_(2)分子结构和特性的影响.研究发现:CO_(2)的结构参数与电场有明显的依赖关系;CO_(2)分子体系的总能量、偶极矩及HOMO与LUMO能级均会受电场的影响;基于外电场对能隙的影响,可以发现外电场会影响CO_(2)参与化学反应的能力;同时CO_(2)红外光谱的特征峰与光谱强度均会受到外电场的影响,且在外电场作用下CO_(2)还会产生新的红外特征峰,因此可通过外电场对分子红外光谱进行调控,进而便于捕捉相关谱图信息;最后通过考察CO_(2)分子中1C-2O键的解离势垒受外电场的影响情况,发现1C-2O键解离势垒与外电场具有极高的相关性,研究结果为电场降解CO_(2)提供了重要的理论依据.Based on CC-PVDZ,the effects of different external electric fields on the molecular structure and properties of CO_(2) were studied by using the density functional theory B1B95 method.It is found that the geometric parameters and charge distribution of CO_(2) are obviously dependent on the electric field.The total energy,dipole moment,and the HOMO/LUMO energy of CO_(2) are influenced by the variation of the external electric field.Based on the influence of external electric field on the energy gaps of CO_(2),it can be found that external electric field will affect the ability of CO_(2) to participate in chemical reaction.The infrared spectrum can also be affected by the external electric field.Thus the electric field can be used to regulate the infrared spectra of molecules,and facilitate the capture of the spectral information.Moreover,the influenced of different external electric fields to the dissociation energy of 1C-2O bond in CO_(2) molecular is discussed,and the dissociation energy of 1C-2O bond is highly correlated with the external electric field.The results provide an important theoretical basis for the decomposition of CO_(2) by external electric field.

关 键 词：二氧化碳 外电场 光谱性质 降解 

分 类 号：O56[理学—原子与分子物理]