Infra-red effective charges for amorphous, monoclinic and trigonal Se
Infra-red effective charges for amorphous, monoclinic and trigonal Se
复制标题
无定形、单斜晶系和三角晶系 Se 的红外有效电荷
DOI：
10.1080/13642818508240605
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发表时间：
1985
期刊：
影响因子：
--
通讯作者：
C. Wong
中科院分区：
文献类型：
--
作者：
G. Lucovsky;C. Wong
摘要模型计算确定的动态有效电荷机制负责红外（i.r.）通过非晶（a-Se）、单斜（mono-Se）和三方（trig-Se）硒中的振动模式的吸收。计算结果支持了前人的研究结果，即无定形和单斜相Se的振动性质相似，且主要受分子内效应的影响，而三角相Se的振动性质则因分子间相互作用较强而有质的不同.的伊朗伊斯兰共和用短程价力场参数和动态红外光谱拟合了硒分子（单硒的分子组分）的吸收光谱。有效收费。引入了一种新的动态有效电荷机制，以解释i.r.键弯曲带中的吸收，这通常适用于具有非键电子的原子。相同的力常数和i.r.直立电荷给出了一个很好的定量描述的振动…
Abstract Model calculations are presented which identify the dynamic effective charge mechanisms responsible for infrared (i.r.) absorption via vibrational modes in amorphous (a-Se), monoclinic (mono-Se) and trigonal (trig-Se) selenium. The calculations support previous studies which showed that the vibrational properties of amorphous and monoclinic Se were similar, and dominated by intra-molecular effects, and in contrast that the vibrational properties of trigonal Se were qualitatively different due to stronger inter-molecular interactions. The i.r. absorption spectrum of the Se, molecule (the molecular constituent of mono-Se) is fitted using short-range valence force field parameters and dynamic i.r. effective charges. A new dynamic effective charge mechanism is introduced, to account for i.r. absorption in the bond-bending bands, which is generally applicable for atoms having non-bonding electrons. The same force constants and i.r. erective charges give an excellent quantitative description of the vib...