| 外电场作用下SiF4分子的特性研究 |
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| 引用本文： | 吴学科,岳莉,梁冬梅.外电场作用下SiF4分子的特性研究[J].凯里学院学报,2013(6):32-37. |
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| 作者姓名： | 吴学科 岳莉 梁冬梅 |
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| 作者单位： | [1]凯里学院物理与电子工程学院,贵州凯里556011 [2]山东大学化学与化工学院,山东济南250100 |
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| 基金项目： | 贵州省科学技术基金（黔科合J字E2013]2262号,黔科合J字[2011]2114号）;凯里学院规划课题（Z1223）;凯里学院校级特色专业项目（TSZY201201） |
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| 摘 要： | 采用密度泛函B3LYP方法在6—31＋＋g（3df，3pd）基组水平上，优化得到SiF4分子在不同外电场下（-0．04～0．04a．u．）的基态稳定构型、偶极矩、HOMO能级、LUMO能级、能隙、谐振频率和红外光谱强度．结果表明，分子结构与外电场有着强烈的依赖关系，随着正向电场的增大，分子总能量和能隙都先增大后减小，分子偶极矩随正向外电场的增大先减小后增大，同时，外电场对SiF。分子的激发能、振子强度和红外光谱强度均有一定影响．
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| 关 键 词： | SiF4 激发态 外电场 激发能 |
Study on the Properties of SiF4 Molecule under the External Electric Field |
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| Institution: | WU Xue-ke1, YUE Li1, LIANGD Dong-mei1＇2 ( 1. School of Physics and Electronic Engineering, Kaili University,Kaili, Gttizhou ,556011 ; 2. School of Chemistry and Chemical Engineering, Shandong University, Jinan, Shandong,250100, China) |
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| Abstract: | The method B3LYP of the density functional theory （ DI~I＇） at 6 -31 ＋ ＋ g（3df,3pd） level had been used to study the influence of external electric field ranging from - O. 04 to 0.04 a.u. on the equilibrium geometry, dipole moment, HOMO energy level, LUMO energy level, energy gap, harmon- ic frequency and infrared intensity of SiF4 ground state molecule. The results showed that the molecular geometry become strongly dependent on the field strength. With increasing of the positive electric field, the HOMO energy/eve/, LUMO energy level, energy gap were changed from increasing to de- creasing, however, the dipole moment was contrary. Respectively, the external electric field had effect on excitation energies, oscillator strengths and the position and intensity of infrared |
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| Keywords: | SiF4 excited state external electric field excited energies |
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