Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born-Oppenheimer molecular dynamics approach
Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born-Oppenheimer molecular dynamics approach
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DOI：
10.1016/j.cplett.2010.06.040
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发表时间：
2010-07-29
影响因子：
2.8
通讯作者：
Canuto, Sylvio
中科院分区：
文献类型：
--
作者：
Costa Cabral, Benedito J.;Coutinho, Kaline;Canuto, Sylvio
采用序贯量子力学/Born-Oppenheimer分子动力学方法研究了液态氟化氢（HF）的电子性质.液体的结构与最近的实验信息吻合得很好。重点分析了HF液体中的极化效应、动态极化率和电子激发。我们的研究结果表明，增加液相的偶极矩（类似于0.5 D）和各向同性极化率（5%）相对于他们的气相值。我们最好的估计，在液体HF中的第一垂直激发能表明相对于气相单体（10.4 eV）的蓝移为0.4 +/- 0.2 eV。(C)2010爱思唯尔有限公司版权所有。
The electronic properties of liquid hydrogen fluoride (HF) were investigated by carrying out sequential quantum mechanics/Born-Oppenheimer molecular dynamics. The structure of the liquid is in good agreement with recent experimental information. Emphasis was placed on the analysis of polarisation effects, dynamic polarisability and electronic excitations in liquid HF. Our results indicate an increase in liquid phase of the dipole moment (similar to 0.5 D) and isotropic polarisability (5%) relative to their gas-phase values. Our best estimate for the first vertical excitation energy in liquid HF indicates a blue-shift of 0.4 +/- 0.2 eV relative to that of the gas-phase monomer (10.4 eV). (C) 2010 Elsevier B.V. All rights reserved.