1) 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。
2) 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。
3) 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。
4) IR spectrum
IR光谱
1.
The influence of host CBC on the spectrum characteristics of illuminant and the influence of flux on the IR spectrum of CBC:Eu were firstly researched.
首次研究CBC对发光体光谱行为的影响;助熔剂对CBC:Eu2+IR光谱的影响等。
2.
The relative reactivity of —NCO in the system composed of epoxy-modified fluorocarbon resin and polyurethane is traced with IR spectrum.
通过环氧树脂对氟聚合物进行改性,分析了氟聚合物、环氧树脂、固化剂、助剂2,4,6-三(二甲基氨甲基)苯酚(DMP-30)、二月桂酸二丁基锡(DBTSL)等对改性氟碳涂料性能的影响,利用IR光谱研究了环氧改性氟树脂-聚氨酯体系中-NCO的反应。
3.
Methods: The mitochondria of cerebral ischemia-reperfusion brain was isolated, the mitochondria membrane swelling are determined by spectrometry, the change of molecular are determined by Raman and IR spectrum.
各组脑线粒体的Raman和IR光谱基本一致 ,CBN组与假手术组比较接近 ,模型组只是在量上有一些差异。
5) IR spectrum method
IR光谱法
1.
The pore structure and the process of in-situ crystallization of zeolite Y prepared from kaolin are investigated by N_2 static adsorption and IR spectrum method.
采用N2静态吸附法和IR光谱法研究了高岭土原位晶化合成Y型沸石过程中的孔结构和沸石的形成过程。
6) IR spectra
IR光谱
1.
Glycine Complexes of Cu(Ⅱ),Mn(Ⅱ) and Zn(Ⅱ) by IR Spectra;
过渡金属-甘氨酸配合物的IR光谱
2.
The molecular geometry,electronic structures,natural bond orbital(NBO),IR spectra and thermodynamic properties of purine have been obtained by using density function theory(DFT) method at the B3LYP/6-311G** level.
用密度泛函理论(DFT)B3LYP方法,在6-311G**基组水平下,计算嘌呤的分子全优化几何构型、电子结构、自然键轨道(NBO)、IR光谱和热力学等性质。
补充资料：IR
聚异戊二烯橡胶是由异戊二烯单体经溶液聚合而得，简称IR。由于异戊二烯分子中含有两个双键，在不同条件下聚合时, 会产生结构不同的聚合物异构体，结构十分复杂，作为橡胶主要有三种结 构：顺式-1，4-聚异戊二烯，反式-1，4-聚异戊二烯, 3,4聚异戊二烯。戊二烯的分子量见为(32-62)×104。玻璃化温度因结构不同而异，钛系异戊橡胶的Tg为-70～-68℃，锂系异戊橡胶的Tg为-69～-66℃．反式1，4-聚异戊二烯的Tg为-60～-53℃。聚异戊二烯橡胶的结构与天然橡胶类似，故主要的物理机械性能接近天然橡胶，但因二者在微观结构、分子结构及极性基团等方面存在着一定差异，致使在物理机械性能和化学性质上呈现明显差别。聚异戊二烯橡胶的生胶强度显著低于天然橡胶，另外，聚异戊二烯的粘接性、弹性模量、撕裂强度、高温强度、耐磨性、疲劳寿命都不如天然橡胶。聚异戊二烯橡胶具有较高的弹性、较好的耐寒性。
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