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The addition reaction of CH_2(~1A) radical with CH_2N_2 has been studied with ab initio molecular orbital techniques. The reaction pathways were optimized at RHF/3-21G basis sets.
本文用SCF ab initio分子轨道法,在3-21G基组下对反应CH_2(~1A)+CH_2N_2→C_2H_4+N_2进行了研究。
The geometry structures of 1,3-diazaspiro[4,5/4] dec/non1-en-4-one derivatives were optimized using Gaussian98 software and AM1 method on 3-21 G basis sets. The quantitative structure-activity relationship(QSAR) of the compounds was systematically investigated based on Hasch-Fujita approach.
采用Gaussian98量子化学计算软件,运用半经验AM1方法在3-21G基组水平上优化了14个1,3-二氮杂螺[4,5/4]癸/壬-1-烯-4-酮的联苯磺酰胺类衍生物的几何构型,并根据Hansch-Fujita方法对该类化合物进行了系统的定量构效关系(QSAR)研究。
The hydrogen bond stabilization energy is 2.39kcal/mol at the level of HF calculations (3-21G basis set).
用3-21G基组计算此氢键键能为2.39千卡/摩尔。
The structural optimizations,intrinsic reaction coordinate(IRC) calculations,vibrational mode and electronic density topological analyses were performed at B3LYP level in conjunction with the 6-311++G(3df,3pd) basis set for hydrogen,oxygen and 3-21G basis set for iodine.
B3LYP结合混合基组,对于O和H原子使用6-311++G(3df,3pd)基组,对于I原子使用3-21G基组,进行结构优化,振动频率计算以及电子拓扑学分析.
The study on charge transfer complexes of 1,3,5 - trinitrobenzene with substituted phenolate anions (substituents CH3O - , CH3 - , Cl - ) was carried out using ab initio calculation at HF/ 3 - 21G basis set level (G94W package) . The entire charge transfer complex was taken as a hyper -molecule in the calculation.
运用G94W量子化学程序,在HF/3-21G基组水平上对三硝基苯-对位取代苯酚(取代基:CH_3O-,CH_3-,Cl-)负离子的电荷转移复合物进行从头计算。
4,6-Di-isopropyl dibenzothiophene and other 8 derivants are studied using Gaussian98 software package,B3LYP method of density function theory,and 3-21G basis set,and frequency analysis was modeled by computer. The electronic density,bond lenghths, bond angles and dihedral angles as well as non-bond interaction were investigated by computation.
利用Gaussian98软件包,采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法和使用3-21G基组对4,6-二异丙基二苯并噻吩等9种衍生物进行了计算机模拟优化和频率分析,考察了4,6-二异丙基二苯并噻吩及其衍生物的部分原子电子密度,部分键长、键角和二面角以及非键相互作用。
The ab initio calculation has been performed on the addition of LiH dimer to acetylene at RHF/3-21G basis set.
本文利用量子化学从头计算法(内禀反应坐标法)在3-21G基组上对乙炔与氢化锂二聚体的加成反应作了反应路径解析。
All of the geometries of the title complexes are optimized by the energy gradient technique based on ab initio SCF MO by using 3-21G basis. The results show that the molecular complexes C02-HCN, CO2-NH3, CO2-H2O all have T-shaped equilibrium structures.
用ab initio能量梯度法(3-21G基组)分别优化CO_2与HCN、NH_3、H_2O_3个分子络合物的平衡几何构型。
The hydrogen - transfer mechanisms of β - hydroxy propaldehyde at the ground - state and the exited - state potential energy surfaces have been intensively investigated by performing ab initio RHF/3 - 21G and UHF/3 - 21G calculations.
本文用从头算RHF和UHF方法在3-21G基组上研究了β-羟基丙醛基态和激发态分解为甲醛和乙烯醇的反应机理.
The exo and endo reaction mechanisms of 1,3 - cyclohexadiene with propylene have been comprehensively studied by using ab initio method at 3 - 21G level.
采用从头算方法在3-21G基组上研究了1,3-环己二烯与丙烯生成exo和endo产物的反应机理.
Full optimization and frequency analysis of all cluster models have been carried out using B3LYP hybrid method at 3-21G basis level for hydrogen atoms and 6-31+G(d) basis level for silicon, aluminum and oxygen atoms.
所有模型簇采用B3LYP混合方法对氢原子在3-21G基组水平上,对硅、铝、氧原子在6-31G(d)基组水平上进行了全优化和频率分析。
Full optimization and frequency analysis of all cluster models have been carried out by using B3 LYP hybrid method at 3 -21G basis level for hydrogen atoms and 6 -31G(d) basis level for silicon, aluminum, oxygen, and nitrogen atoms.
所有模型簇采用B3LYP混合方法对氢原子在3-21G基组水平上、对硅、铝、氧、氮原子在6-31G(d)基组水平上进行了优化和频率分析。
查询“3-21g基组”译词为用户自定义的双语例句&&&&我想查看译文中含有：的双语例句
为了更好的帮助您理解掌握查询词或其译词在地道英语中的实际用法，我们为您准备了出自英文原文的大量英语例句，供您参考。&&&&&&&&&&&&&&&&&&&& The programmed quantum mechanical CI method in Gaussian 82 program, which is publicly recognized, is used in this paper. An ab initio calculation is made, on the basis of using a relatively large basis set 6-31G**, on the four kinds of configuration formed by the two H2 molecules. In so doing, the existence of the abnormal structure within the short-range area of the interaction potential curve is confirmed. In this paper, the rules of H2 molecule bond length changing with the distance between center of mas... &&&&&&&&&&&&本文作者之一曾经发现呈矩形构型的两个氢分子间的相互作用势曲线在短程区内有精细结构存在。本文使用公认的高斯82程序中提供的程序化了的量子力学CI方法,并选用较大的6-31 G~(**)基组,针对两个氢分子组成的四种构型,作了ab initio计算,确认了在相互作用势曲线的短程区有异常结构存在。同时给出了氢分子键长随质心间距离的变化规律和相应的电荷再分布规律。&&&&&&&& All of the equilibrium geometries of the titled hydrogen bond complexes are optimized by ab initio SCF MO method at the level of 3-21 G basis set. They are all colinear. The hydrogen bonding energies are 18.20, 21.88, 34.59kJ·mol~(-1) and the hydrogen bond lengths of the three complexes are 0.211 89, 0.204 40, 0.195 02 nm, respectively. The interaction energies are further decomposed according to Morokuma's energy decomposing scheme. The results show that, the electrostatic interaction (ES)is the most impor... &&&&&&&&&&&&采用ab intio能量梯度方法(3-21 G基组)分别优化了HCN与CO,CO_2和H_2CO3个分子形成的氢键络合物的几何构型.结果表明,CO,CO_2和H_2CO中氧原子能够与HCN中的氢原子形成氢键,且三者的氢键键能依次增大,分别为18.2,21.9和34.6 kJ·mol~(-1),氢键键长依次减少,分别为0. 4和0.195 0 nm.此外,能量分解的结果表明,氢键的形成主要是靠静电相互作用能及电荷迁移能.&&&&&&&& The HF/6
* basis set was used to study the complexes of silylene,
2, with first
row transition
metal ions. The MSiH
2 can be regarded as the result of coordination of
with metal ions, and are of coplanar structure. Their MSi bonds are obviously of double bond characteristic. MSi bond dissociation energies appear in periodic trends from Sc to Cu, and have an approximate linear relationship with metal ion promotion energies. &&&&&&&&&&&&以 HF/6 - 311+G* 基组研究了过渡金属硅烯离子 MSi H+ 2 (M从 Sc至 Cu)的构型、成键特征以及 M— Si键解离能 .具有共平面构型的 MSi H+ 2 ,其 M Si键带有明显的双键特征 ,M Si键解离能从 Sc至 Cu呈现周期性变化 ,与 M的金属离子激发能有近似的线性关系&nbsp&&&&&&&&相关查询:
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怎么找到LANL2MB基组？在EMSL中对应于哪个？
如题，求助，在EMLS中没有找到，先谢谢了！
谢谢帮助！的确直接输入就可以了。之前也看到了这个Gaussian对基组的说明，但没看完。中间有句话说：The following table lists polarization and diffuse function availability and the range of applicability for each built-in basis set in Gaussian 09:
3-21G& & & && &&&& & & & H-Xe& & & && &&&& & & & & & & && &&&& & & & +
6-21G& & & && &&&& & & & H-Cl& & & && &&&& & & & * or **& & & && &&&& & & &
4-31G& & & && &&&& & & & H-Ne& & & && &&&& & & & * or **& & & && &&&& & & &
6-31G& & & && &&&& & & & H-Kr& & & && &&&& & & & through (3df,3pd)& & & && &&&& & & & +,++
6-311G& & & && &&&& & & & H-Kr& & & && &&&& & & & through (3df,3pd)& & & && &&&& & & & +,++
D95& & & && &&&& & & & H-Cl except Na and Mg& & & && &&&& & & & through (3df,3pd)& & & && &&&& & & & +,++
D95V& & & && &&&& & & & H-Ne& & & && &&&& & & & (d) or (d,p)& & & && &&&& & & & +,++
SHC& & & && &&&& & & & H-Cl& & & && &&&& & & & *& & & && &&&& & & &
CEP-4G& & & && &&&& & & & H-Rn& & & && &&&& & & & * (Li-Ar only)& & & && &&&& & & &
CEP-31G& & & && &&&& & & & H-Rn& & & && &&&& & & & * (Li-Ar only)& & & && &&&& & & &
CEP-121G& & & && &&&& & & & H-Rn& & & && &&&& & & & * (Li-Ar only)& & & && &&&& & & &
LanL2MB& & & && &&&& & & & H-La, Hf-Bi& & & && &&&& & & & & & & && &&&& & & &
LanL2DZ& & & && &&&& & & & H, Li-La, Hf-Bi& & & && &&&& & & & & & & && &&&& & & &
SDD, SDDAll& & & && &&&& & & & all but Fr and Ra& & & && &&&& & & & & & & && &&&& & & &
cc-pVDZ& & & && &&&& & & & H-Ar, Ca-Kr& & & && &&&& & & & included in definition& & & && &&&& & & & added via AUG- prefix (H-Ar, Sc-Kr)
cc-pVTZ& & & && &&&& & & & H-Ar, Ca-Kr& & & && &&&& & & & included in definition& & & && &&&& & & & added via AUG- prefix (H-Ar, Sc-Kr)
cc-pVQZ& & & && &&&& & & & H-Ar, Ca-Kr& & & && &&&& & & & included in definition& & & && &&&& & & & added via AUG- prefix(H-Ar, Sc-Kr)
cc-pV5Z& & & && &&&& & & & H-Ar, Ca-Kr& & & && &&&& & & & included in definition& & & && &&&& & & & added via AUG- prefix (H-Na, Al-Ar Sc-Kr)
cc-pV6Z& & & && &&&& & & & H, B-Ne& & & && &&&& & & & included in definition& & & && &&&& & & & added via AUG- prefix (H, B-O)
SV& & & && &&&& & & & H-Kr& & & && &&&& & & & & & & && &&&& & & &
SVP& & & &&&& & & & H-Kr& & & &&&& & & & included in definition& & & &&&& & & &
TZV and TZVP& & & && &&&& & & & H-Kr& & & && &&&& & & & included in definition& & & && &&&& & & &
QZVP and Def2*& & & && &&&& & & & H-La, Hf-Rn& & & && &&&& & & & included in definition& & & && &&&& & & &
MidiX& & & && &&&& & & & H, C-F, S-Cl, I, Br& & & && &&&& & & & included in definition& & & && &&&& & & &
EPR-II, EPR-III& & & && &&&& & & & H, B, C, N, O, F& & & && &&&& & & & included in definition& & & && &&&& & & &
UGBS& & & && &&&& & & & H-Lr& & & && &&&& & & & UGBS(1,2,3)P& & & && &&&& & & & +,++,2+,2++
MTSmall& & & && &&&& & & & H-Ar& & & && &&&& & & & & & & && &&&& & & &
DGDZVP& & & && &&&& & & & H-Xe& & & && &&&& & & & & & & && &&&& & & &
DGDZVP2& & & && &&&& & & & H-F, Al-Ar, Sc-Zn& & & && &&&& & & & & & & && &&&& & & &
DGTZVP& & & && &&&& & & & H, C-F, Al-Ar& & & && &&&& & & & & & & && &&&& & & &
CBSB7& & & && &&&& & & & H-Kr& & & && &&&& & & & included in definition& & & && &&&& & & & +,++
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