3) IR spectra
IR谱
1.
The vibrational frequencies,the IR spectra and the thermodynamics properties in different temperatures of the system were obtained on the basis of vibrational analysis, the relations of the effects of temperatures on thermodynamics properties were also obtained.
用B3LYP法,在6-31G(d,p)基组水平上计算4,6-双-(5-氨基-3-硝基-1,2,4-三唑-1-基)-5-硝基嘧啶(DANTNP)的性能,得其稳定的几何构型和键级;在振动分析的基础上求得体系的振动频率、IR谱及不同温度的热力学性质及温度对热力学性能影响的关系式。
2.
The vibrational frequencies,the IR spectra and the thermodynamics properties in different temperatures of the system were obtained on the basis of vibrational analysis,the relations of the effects of temperatures on thermodynamics properties were also obtained.
用B3LYP法,在6-31G(d,p)基组水平上计算二硝基吡唑并吡唑(DNPP)的性能,得其稳定的几何构型、分子轨道及键级;在振动分析的基础上求得体系的振动频率、IR谱及不同温度下的热力学性质,并得温度对热力学性能影响的关系式;用Monte-Carlo方法从理论上计算密度,运用Kamlet公式预测爆速。
3.
The full geometry optimization of N_(20)and IR spectra are performed using nonlocal density functional theory (DFT) method.
基于简谐振动分析求得IR谱频率,运用统计热力学方法,求得其在298～1500K的热力学性质C0p,m、S0m和H0m,还比较了N20分子和富勒烯的分子静电势图。
4) IR spectrum
IR谱
1.
The infrared vibrational frequencies and the IR spectrum of the system were obtained on the basis of vibration analysis.
用B3LYP法,在6-31G基组水平上优化了FOF-18的几何构型,得其稳定的几何构型;在振动分析的基础上求得体系的振动频率、IR谱;采用Monte-Carlo方法预估了密度;设计等键等电子反应计算了生成焓;运用Kamlet公式预测爆速、爆压和爆热;将计算性能与CL-20的性能作比较。
5) IR
IR谱
1.
The adsorption and decomposition of CH3NO2 on ZrO2 were studied by means of temperature-programmed-desorption (TPD) and infrared spectroscopy (IR).
用TPD和IR谱研究了CH_3NO_2在ZrO_2催化剂上的吸附活化和分解反应。
6) chromatographic fingerprint relative information index(I_r)
指纹图谱相对指数Ir
补充资料：图的减缩图(或称图子式)
图的减缩图(或称图子式)
minor of a graph
图的减缩图(或称图子式)【.皿以ofa脚户;MHHoPrpa中a」【补注】设G是一个图(graph)(可以有环及多重边).G的一个减缩图(nullor)是从G中接连进行下述运算而得的任何一个图: i)删去一条边; 五)收缩一条边; 说)去掉一个孤立顶点. NRobe由on与P.D.Se脚aour的图减缩定理(脚Ph nl的。r theon习11)如下所述:已知有限图的无穷序列G，，GZ，…，则存在指标i
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条