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11.
线性相关计算法形成数字剪切散斑相关条纹图 总被引:8,自引:0,他引:8
本文提出了用线性相关计算法形成数字剪切散斑干涉条纹的新方法,从理论分析和实验研究均证明,用该方法所获得的数字剪切散斑相关条纹图在图象监视器上易于观看,条纹图象光强无直流分量影响且可见度较减模式要高,该新方法的采用为今后的条纹图象分析奠定了基础。 相似文献
12.
A new algorithm/program has been elaborated for simultaneous processing of different sets of vapour–liquid equilibrium data. The program was tested with six binary hexane + isomeric pentanol systems, each of them measured at three different isobaric conditions and one isothermal system of tert-butyl-methyl-ether + 2-methyl-2-propanol measured at three different temperatures. The correlation uses the maximum likelihood method, taking into account real behaviour of vapour phase. The parameters obtained are valid within the whole temperature range of the data, and are consistent in comparison with those obtained from individual correlations of isobars or isotherms. Results are presented for the Wilson and NRTL equations. 相似文献
13.
Summary The complete error potential is used for the study of the correlation of molecules. The correlation can be seen as a relaxation of the electrons and a relaxation of the nuclei. From the Fermi sea, the electronic relaxation gives rise to a partial excitation of each orbital which collectively generates a linear, a surface or a volume pressure; the resulting forces acting on the nuclei are defined in a general theory of the intramolecular forces. H3, H
3
+
, the diatoms and the hydrid of the first nine elements are taken as examples. 相似文献
14.
使用TPR和H2-TPD技术对镍铝系催化剂的还原和氢脱附性能进行了研究,并与其催化性能相关联。结果发现,镍铝系催化剂的氢脱附能力与其催化性能之间有一定联系,脱附氢能力越强,催化剂的甲烷部分氧化反应性能就越好,但催化性能与还原性能无直接关联。 相似文献
15.
Summary The paper deals with the use of controlled-porosity glasses (CPGs) as adsorbents for HPLC. The physicochemical and chromatographic properties of small-pore CPGs are compared to the analogous properties of silica gels. The results show good correlation between them and suggest the possibility of application of CPGs as adsorbents for liquid chromatography. 相似文献
16.
Five different structures of CH5
+ and one structure of CH5
– are calculated using a gaussian basis both in the SCF approximation and with the inclusion of electron correlation in the independent electron pair approximation (IEPA). While on SCF level the C
sstructure of CH5
+ has to lowest energy, the energy difference between the C
sand C
2vstructures becomes negligible if correlation is included. In contrast to this the approach of a proton to CH4 at large and intermediate distances is most favorable towards a corner of the CH4 tetrahedron which means a structure. The decomposition of CH5
+ into CH3
+ and H2 requires 20kcal/mol on SCF level and 40 kcal/mol if correlation is included. 相似文献
17.
18.
人血清与头发中铜,锌,铁,钙,镁,锰含量的相关分析 总被引:3,自引:0,他引:3
平行测定了54例(男31例,女23例)成人血清和头发中铜,锌,铁,钙,镁和锰的含量,相关分析结果表明,血清与头发中6种元素的不相关两类样品比较,血清测定方法简便,误差小,但在检测人体内元素含量水平时,头发的测量结果比血清更灵敏。 相似文献
19.
Two-dimensional infrared (2D IR) correlation spectroscopy was applied to study the structural changes occurring in the decomposition of PHEA-co-MMA/SiO2. Complicated absorption spectral changes were observed in the heating process. 2D IR analysis indicates that during heating, covalent bonds, (Si-O-C), between the polymer and the inorganic moiety were formed, which was the main factor in the improvement in thermal properties of the hybrids such as the decomposition temperatures (Td). The thermal stability of the hybrids was also studied by solid-state 29Si MAS NMR spectroscopy and TGA tests. Their results complemented each other well. 相似文献
20.
Marco Häser 《Theoretical chemistry accounts》1993,87(1-2):147-173
Summary A novel formulation of MP2 theory is presented which starts from the Laplace transform MP2 ansatz, and subsequently moves from a molecular orbital (MO) representation to an atomic orbital (AO) representation. Consequently, the new formulation is denoted AO-MP2. As in traditional MP2 approaches electron repulsion integrals still need to be transformed. Strict bounds on the individual MP2 energy contribution of each intermediate four-index quantity allow to screen off numerically insignificant integrals with a single threshold parameter. Implicit in our formulation is a bound to two-particle density matrix elements. For small molecules the computational cost for AO-MP2 calculations is about a factor of 100 higher than for traditional MO-based approaches, but due to screening the computational effort in larger systems will only grow with the fourth power of the size of the system (or less) as is demonstrated both in theory and in application. MP2 calculations on (non-metallic) crystalline systems seem to be a feasible extension of the Laplace transform approach. In large molecules the AO-MP2 ansatz allows massively parallel MP2 calculations without input/output of four-index quantities provided that each processor has in-core memory for a limited number of two-index quantities. Energy gradient formulas for the AO-MP2 approach are derived.Dedicated to Prof. W. Kutzelnigg whose books on theoretical chemistry aroused my interest in this field 相似文献