semiempirical
semiempirical
1. - Semiempirical methods followed what are often called empirical methods where the two-electron part of the [[Hamiltonian]] is not explicitly included.
+ [[经验方法]]是对半经验方法的进一步近似。经验方法并没有包括[[哈密顿量]]的双电子部分。
2. - Semiempirical calculations have been most successful in the description of organic chemistry, where only a few elements are used extensively and molecules are of moderate size.
+ 半经验方法在有机化学领域应用最为广泛，因为有机分子的大小适中并主要由少数几种原子构成。
3. - Semiempirical calculations are much faster than their ab initio counterparts.
+ 半经验计算比第一原理计算快很多。
4. Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method
1,3-取代方酸衍生物非线性光学性质的从头算和半经验方法的比较研究
5. Semiempirical Time-yarying Models of the Chromospheric Flare on Dec. 2, 1982
1982年12月2日耀斑随时间变化的半经验模型
6. AM1 semiempirical method
AM1半经验方法
7. Semiempirical CNDO Investigations of H,F and CI Chemisorbed on Si (111)
H、F、Cl/Si(111)化学吸附的半经验CNDO法研究
8. Semiempirical calculation of 2 J FF in monosubstituents and disubstituents of SF 6
SF_6的单取代和二取代物中~2J_(FF)的半经验计算
9. semiempirical model
[化] 半经验模型
10. Keywords Nitric oxide;Amidinomycin;Semiempirical method;Drug design;Reaction mechanism.;
一氧化氮;脒霉素;半经验计算;药物设计;反应机理;
11. A Semiempirical Method to Estimate Vacancy Formation Energy of Metals
一种估算金属空位形成能的半经验方法
12. Semiempirical method for calculating equivalent dose rates of non-standard operations during transportation of SNF in dry shielded canister
乏核燃料干式屏蔽罐运输中非标准操作的当量剂量率计算半经验方法
13. Keywords N-Nitroso compounds;Semiempirical quantum chemical calculation;Structureactivity relationship;
亚硝基化合物;半经验量化方法;构效关系;
14. In the early research, the empirical or semiempirical formulae of the ROP are derived from the laboratory or field data collected by the researchers.
以前,研究者们常根据现场数据或试验数据,用统计拟合分析方法得出机械钻速的经验或半经验关系式。
15. semiempirical molecular orbital method
半经验分子轨道法
16. semiempirical parameter
半经验参数
17. Keywords C59F2nHN （n=1;2）;semiempirical methods;relative stabilities;structures of isomers;
半经验方法;相对稳定性;异构体结构;
18. Semiempirical study on the stability of single-walled carbon nanotubes with different sizes
半经验方法用于不同尺寸单壁纳米管的稳定性研究
19. Keywords semiempirical calculate method;electronic spectrum;nonlinear optical coefficient;
半经验计算方法;电子光谱;非线性光学系数;
20. Keywords atomic charge;atomic multipole moments;charge distribution in molecule;cumulative fitting;semiempirical method;
原子电荷;原子多极矩;电荷分布;逐级累计拟合;量子力学半经验方法;
21. Keywords Chromophore;Transition energy;Semiempirical quantum chemistry method;
发色团;吸收跃迁级;半经验量子化学计算方法;
22. A Semiempirical Mode for Ionospheric Ions in the Synchronous Orbit Region
同步高度区电离层离子分布的半经验模型
23. For the research of the rate of penetration (ROP) prediction,the empirical or semiempirical equations of the ROP are derived from the laboratory or field data before.
在钻井机械钻速预测研究中,以前常根据现场数据或试验数据统计拟合得出经验或半经验方程,方程一般含有一些很难确定的系数甚至是不可靠的。
24. Semiempirical formula based on Fraunhofer-Diffraction and fitted with particle size distribution inversion
基于衍射且适用于粒径分布反演的半经验公式
25. Keywords cefotaxime sodium;B crystal form;liquid-solid equilibrium;solubility;laser monitoring observation technique;semiempirical equation;
头孢噻肟钠;B晶型;液固平衡;溶解度;激光测示法;半经验方程;
26. Presently,the calculation of rolling force and energy on rolling mill has large enough error no matter what theoretical model,empirical or semiempirical model is used.
对孔型中轧制的力能计算，目前无论是理论模型还是经验、半经验模型，计算结果均偏差较大。
27. Semiempirical calculations at the MNDO level were performed on nitroaromatic compounds to obtain fully optimized geometries and electronic structures.
对硝基芳烃类衍生物进行半经验分析轨道MNDO计算,求得全优化几何构型和电子结构。
28. HOMO and LUMO energy have been calculated by the methods of semiempirical quantum chemistry AM 1 and PM3.
并用半经验量子化学方法AM1,PM3对分子轨道的能量进行了计算和讨论，研究了电子转移机理。
29. Semiempirical MNDO ealculations were performed in order to study theformhydroxamic acid-formhydroximic acid tautomerism.
应用半经验MNDO方法研究了甲异羟肟酸与甲羟肟酸的互变异构平衡。
30. Keywords Chiral oxazaborolidine;Enantioselective alkynylation;Semiempirical method;Benzaldehyde;
手性（?）唑硼烷;不对称炔基化;半经验方法;芳香醛;
31. , traditional solution theory or semiempirical model, advanced statistical mechanics theory and molecular simulation.
指出电解质溶液的研究已逐渐从经典的溶液理论和半经验模型转向用统计力学理论进行研究, 从电解质的原始模型转向非原始模型。
32. A semiempirical additivity rule has been presented. This model is simple but more effective and is of certain value for further research in calculation of total cross sections.
文章提出了一个可加性规则的半经验公式,该方法简单有效,对于电子散射总截面的计算有一定研究价值。
33. In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
本文使用AM1半经验量子化学计算研究了苯环在PEEK链内的运动。
34. The MNDO semiempirical quantum chemistry method was used to study theconformation of diphenyl sulfide and diphenyl sulfoxide.
本文使用MNDO半经验量子化学方法对二苯硫醚和二苯亚砜的构象进行研究。
35. Semiempirical MNDO calculations and ab initio SCF-MO calculations with the STO-3G,3-21G and 3-21G~* basis sets have been carried out for the isomerization and unimolecuar rea-rrangement channels of mono-thioformic acid.
本文对一硫代甲酸的各个异构体和单分子重排途径进行了半经验MNDO和在STO-3G,3-21G,3-21G~*基水平上的ab initio计算。
36. Keywords antifungal lipopeptide;antimycotic reactivity;semiempirical calculation of quantum chemistry;AM1/PM3;frontier orbit;
棘念珠菌素;抗真菌活性;半经验量子化学;AM1/PM3方法;前线轨道;
37. Keywords amino acid;sweetness;AM1 semiempirical method;quantum chemical parameters;
氨基酸;甜味;AM1半经验方法;量子化学参数;
38. Keywords Liquid crystal;Photosensitive monomers;[2+2] cycloaddition;Photoalignment;Fluorine;Semiempirical method;
液晶;光敏单体;[2+2]环加成;光控取向;氟;半经验方法;
39. Keywords physical chemistry;energetic compounds;heats of formation;semiempirical MO methods;
物理化学;高能化合物;生成热;半经验分子轨道方法;
40. The relationship between bond valence and bond covalency has been investigated by a semiempirical method.
用一种半经验方法研究了固体材料中键电荷与键共价性的关系。
41. Keywords base;semiempirical methods;ab initio;principal component analysis;
碱基;半经验方法;从头算;主成分分析;
42. Keywords Carotenoids;Antioxygen-ability;AM1 semiempirical method;Quantum chemical parameter;
类胡萝卜素;抗氧化活性;AM1半经验方法;量子化学参数;
43. The semiempirical formula of electron scattering from poly-atomic molecules for total cross sections at intermediate and high energy
计算中高能区电子与多原子分子散射总截面的经验公式
44. Keywords aerated agitated reactor;heat transfer property;heat transfer coefficient;semiempirical correlation;
通气式搅拌槽;传热特性;给热系数;半经验关联式;
45. A semiempirical inverse equation was used to characterize the HTC air gap relation across the whole stages through the analysis of the experimental data of the literatures.
通过分析文献实验数据,得出了在整个凝固过程中热传递系数与空气隙成反比的半经验耦合表达式。
46. A semiempirical inverse equation was used to characterize the HTC-air gap relation across the whole stages for experimental data from literature.
通过分析文献实验数据得出了在整个凝固过程中传热系数与空气隙成反比的半经验耦合表达式。
