Molecular Structure and Spectrum of CCl3F Under Strong Electric Fields

Abstract

Abstract: Density functional theory on level of B3LYP at 6-311++G(d,p) was used to calculate CCl₃F geometrical parameters, dipole moments, charge distribution and total energies of ground state of CCl₃F molecule under external electric fields(F=-0.025~0.025 a.u.). It shows that with decreasing of C-Cl band distance, charge distribution of Cl increases. Molecular geometric parameter and total energy are strongly dependent on increasing field intensity. IR vibrationt spectrum of CCl₃F molecule shows observable blue shift as electric field increased to F=-0.02 a.u.

Key words: freon, electric field, density functional theory

CLC Number:

O561
O433

CHENG Qiyuan, LIU Yuzhu, LI Jing, ZHANG Wei, CHEN Fei, LIN Hua, QIN Zhaozhao. Molecular Structure and Spectrum of CCl₃F Under Strong Electric Fields[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(4): 489-494.

References

[1] 曹辉,叶持舟.氟利昂制冷循环动态仿真研究[J].机电设备,2009,59:10-18.
[2] 高红,宁平,刘天成,张永.氟利昂兴衰史的启示[J].生态经济,2007,132:20-25.
[3] 张相瑞.氟利昂制冷剂替代品研究[J].洛阳师范学报,2004,265:56-60.
[4] MOLINA M J, ROWLAND F S. Stratospheric sink for the chlorofluoromethanes:Chlorine atom-catalysed destruction of ozone[J]. Nature,1974, 249:810-819.
[5] 徐国亮,刘玉芳,孙金锋,等.外电场作用下SiO电子结构特性研究[J].物理学报,2007,56:57-62.
[6] 陈晓军,马美仲,罗顺忠.外电场作用下乙炔分子的激发态研究[J].原子与分子物理学报,2004,245:21-23.
[7] 梁冬梅,荆涛,岳莉,吴学科.强外场作用下BF分子结构和激发特性[J].量子光学学报,2012,265:18-22.
[8] FRISCH M J, TRUCKS G W, SCHLEGEL H B, et al. Gaussian 09, Revision C 01[CP].Walling ford:Gaussian, 2009.
[9] GROZEMA F C, TELESCA R, JOUKAM H T. Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory[J]. Chem Phys, 2001,115:135-140.
[10] KJEELLBERG P, ZHI H,TONU P. Bacteriochlorophyll in electric field[J]. J Phys Chem B,2003,245:107-137.
[11] SUTTON L E. Tables of interatomic distances and configuration in molecules and ions[EB/OL].http://www.wiredchemist.com/chemistry/data/carbon-compounds#header. html, 1958.
[12] 吴学科,张颂,梁冬梅.外电场对2-氟-5-溴吡啶分子结构与电子光谱影响的研究[J].原子与分子物理学报,2015,580:29-32.
[13] 吴学科,张颂,梁冬梅.外电场对MMTD分子结构与电子光谱影响的研究[J].量子光学学报,2015,129:2-8.
[14] 黄多辉,王藩候,等.外电场作用下的MgO分子的特性研究[J].物理学报,2009,70:56-62.
[15] 朱正和,付依备,高涛,等. H₂的外场效应[J].原子与分子物理学报,2003,20:169-175.

Molecular Structure and Spectrum of CCl₃F Under Strong Electric Fields

RichHTML

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Authors

Reviewers

Journal Online

About Journal

[1]	Hongfei ZHAN, Zhenning CAI, Guanghui HU. Wigner Ground State Calculation Based on Imaginary Time Propagation Method and Spectral Method [J]. Chinese Journal of Computational Physics, 2022, 39(6): 651-665.
[2]	Liubin ZHANG, Yanguang SHAN, Zhicheng RONG. Single Bubble Dynamics in Pool Boiling Under Uniform Electric Field: LBM Simulation [J]. Chinese Journal of Computational Physics, 2022, 39(5): 537-548.
[3]	Wumaierjiang NAIPISAI, Haokui YAN, Abulimiti BUMALIYA, Danqi WANG, Mei XIANG, Huan AN. Spectrum and Dissociation Characteristics of CHBr₃ Molecule Under External Electric Fields [J]. Chinese Journal of Computational Physics, 2022, 39(5): 624-630.
[4]	Hang JI, Zhongmou SUN, Zhuoyan ZHOU, Yuzhu LIU. Modulation and Degradation of CO Molecular and Ionic Properties with External Electric Field [J]. Chinese Journal of Computational Physics, 2022, 39(3): 327-334.
[5]	Hui GAO, Zaifa YANG, Jingfen ZHAO, Huimin YUAN, Zhie LIU, Xian ZHAO. Effect of Nb, Sn, Cu, Fe and Cr on Zr (0001) Surface Nodular Corrosion Resistance: First Principles Study [J]. Chinese Journal of Computational Physics, 2022, 39(1): 101-108.
[6]	Zhuoyan ZHOU, Yuzhu LIU, Yu CHEN, Xinyang ZHANG, Zhuoyi SUN. Dissociation Properties of Acrolein in External Electric Field [J]. Chinese Journal of Computational Physics, 2021, 38(6): 722-728.
[7]	CHAI Rukuan, LIU Yuetian, YANG Li, ZHANG Yixin, XIN Jing, MA Jing. Adsorption Mechanism of Two Organic Molecules with Different Polarities on Calcite (104) Surface: Density Functional Theory Study [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 37(2): 221-230.
[8]	CHEN Yu, XING Yongming. Effect of Hydrostatic Pressure on Magneto-optical Properties of Al₁₄Mn₂P₁₆: A Density Functional Theory Study [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 37(2): 231-239.
[9]	YIN Haifeng, ZENG Chunhua, CHEN Wenjing. Plasmon Excitations in Two-dimensional Binary Silicon Carbide Nanostructures [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(5): 603-609.
[10]	HE Zhiwei, ZHANG Xiurong. Structure and Properties of (BN)₂₅ Clusters [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(2): 219-224.
[11]	ZHOU Kang, FENG Qing, TIAN Yun, LI Ke, ZHOU Qingbin. Oxidizing Gas NO₂ Optical Gas Sensing Characteristics of Transition Metal Cu and Cr Doped TiO₂ Surfaces [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(6): 702-710.
[12]	WANG Xiaoqing, LIU Yuzhu, YIN Wenyi, LI Jinhua. Spectrum and Dissociation Characteristics of Methyl Bromide in External Electric Field [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(5): 619-625.
[13]	XIE Jianming, CHEN Hongxia, ZHUANG Guoce. A study on Physical Properties of Mn-Doped (ZnSe)₁₂ Clusters [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(4): 481-486.
[14]	LI Dawei, GAO Yunliang, ZHU Yuanjiang, LI Jinping. Density Functional Theory Calculations of Ga Doped δ-Pu [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(4): 487-493.
[15]	HE Junbo, LIU Yuzhu, LIN Hua, GE Yingjian, HAN Shun. Molecular Structure and Spectrum of Aflatoxin B₁ Under External Electric Fields [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 335-342.