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Molecular Structure and Spectrum of CCl3F Under Strong Electric Fields
CHENG Qiyuan, LIU Yuzhu, LI Jing, ZHANG Wei, CHEN Fei, LIN Hua, QIN Zhaozhao
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2017, 34 (4): 489-494.  
Abstract525)   HTML0)    PDF (1305KB)(1229)      
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.
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