首页|基于密度泛函理论对团簇CrPS4的光谱分析

基于密度泛函理论对团簇CrPS4的光谱分析

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为快速、高效得到物质的谱图数据,利用计算化学方法,根据拓扑学原理,利用密度泛函理论,对团簇CrPS4 10 种优化构型的红外光谱、拉曼光谱、偶极矩以及极化率进行了分析,并利用构型2(4)的理论红外谱图与前人所得实际光谱图进行了对比.结果显示:CrPS4 红外光谱的波峰大致分布在 300～700 cm-1 范围内,拉曼光谱的波峰范围主要分布在200～700 cm-1范围内;团簇CrPS4 振动形式为伸缩振动时,其对入射光的吸收强度较大;在频率较低的波段,CrPS4 更易发生红外吸收,在频率较高的波段,更易发生拉曼散射;总偶极矩的排列顺序为2(2)>6(4)>4(2)>3(2)>3(4)>4(4)>1(2)>2(4)>5(4)>1(4),偶极矩越大,红外活性越强;极化率大小关系满足5(4)<1(4)<6(4)<4(4)<3(4)<1(2)<2(4)<2(2)<3(2)<4(2),极化率越大,拉曼活性越强;所有构型的3 大主轴中,XX轴的极化率均大于YY轴与ZZ轴;构型2(4)的理论光谱图与实际结果对比发现,两者光谱图波峰频率基本吻合,实验与理论分析互为补充.
Spectral analysis of clustered CrPS4 based on density functional theory
In order to obtain the spectral data of the substances quickly and efficiently,the infrared spectra,Raman spectra,dipole moments,and polarizabilities of 10 optimized configurations of clustered CrPS4 have been analyzed in this paper by using computational chemistry methods and using density-functional theory,based on topological principles.By using the theoretical infrared spectra of configura-tion 2(4),they have been compared with the actual spectra obtained by the previous studies.The follow-ing conclusions were obtained:The peaks of the Infrared spectrum of CrPS4 are roughly distributed in the range of 300～700 cm-1,while the peak range of the Raman spectrum is mainly distributed in the range of 200～700 cm-1;The intensity of absorption of incident light is greater when the cluster CrPS4 vibration is in the form of telescopic vibration;CrPS4 is more susceptible to infrared absorption at lower frequency bands and Raman scattering at higher frequency bands;The total dipole moments are ranked in the order of 2(2)>6(4)>4(2)>3(2)>3(4)>4(4)>1(2)>2(4)>5(4)>1(4),and the larger the dipole moments are,the more infrared-active they are;The polarizability size relationship satisfies 5(4)<1(4)<6(4)<4(4)<3(4)<1(2)<2(4)<2(2)<3(2)<4(2),and the larger the polarizability,the stronger the Raman activity;The polarization rate of the XX axis is greater than that of the YY and ZZ axes for all configurations of the 3 major spindles;Comparison of the theoretical spectrogram of configuration 2(4)with the actual results reveals that the wave peak frequencies of the two spectrograms are basically in a-greement,and the experimental and theoretical analyses are complementary to each other.

spectroscopydensity functional theoryinfrared spectraRaman spectrapolarizabilitydi-pole moment

方志刚、刘立娥、吴庭慧、宋静丽、原琳、魏代霞

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辽宁科技大学 化学工程学院,辽宁 鞍山 114051

光谱 密度泛函理论 红外光谱 拉曼光谱 极化率 偶极矩

国家自然科学基金重点项目国家级大学生创新创业训练计划国家级大学生创新创业训练计划国家级大学生创新创业训练计划国家级大学生创新创业训练计划国家级大学生创新创业训练计划国家级大学生创新创业训练计划辽宁省大学生创新创业训练计划项目

51634004202310146025202310146026202310146027202210146008202210146009202210146011S202310146046

2024

10.16614/j.gznuj.zrb.2024.03.001

贵州师范大学学报(自然科学版)
贵州师范大学

贵州师范大学学报(自然科学版)

CSTPCD北大核心
影响因子：0.41
ISSN：1004-5570
年,卷(期)：2024.42(3)
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