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81.
An expectation value approach to calculations of first-order properties using the non-iterative, triple-excitation amplitudes
in the coupled cluster wave function is exploited. Three methods are suggested and analysed using the many body perturbation
theory (MBPT) expansion arguments. The first method, in which non-iterative triple-excitation amplitudes are used in the expression
for the expectation values, makes the wave function accurate through the second order of MBPT. In the second method, which
is an extension of the first, effects of triple-excitation amplitudes are coupled with single- and double-excitation amplitudes.
The correlated density matrix equivalent through the fourth order to that obtained when CCSDT-la amplitudes are used is employed
in the third method. The suggested methods are tested on dipole moment and polarizability calculations for several diatomic
closed-shell molecules and are compared to other related approaches.
Received: 15 May 1997 / Accepted: 5 June 1997 相似文献
82.
Siu Kay Wong 《Accreditation and quality assurance》2005,10(8):409-414
Proficiency testing (PT) is an essential tool used by laboratory accreditation bodies to assess the competency of laboratories.
Because of limited resources of PT providers or for other reasons, the assigned reference value used in the calculation of
z-score values has usually been derived from some sort of consensus value obtained by central tendency estimators such as the
arithmetic mean or robust mean. However, if the assigned reference value deviates significantly from the ‘true value’ of the
analyte in the test material, laboratories’ performance will be evaluated incorrectly. This paper evaluates the use of consensus
values in proficiency testing programmes using the Monte Carlo simulation technique. The results indicated that the deviation
of the assigned value from the true value could be as large as 40%, depending on the parameters of the proficiency testing
programmes under investigation such as sample homogeneity, number of participant laboratories, concentration level, method
precision and laboratory bias. To study how these parameters affect the degree of discrepancy between the consensus value
and the true value, a fractional factorial design was also applied. The findings indicate that the number of participating
laboratories and the distribution of laboratory bias were the prime two factors affecting the deviation of the consensus value
from the true value. 相似文献
83.
David W. Schwenke Steven L. Mielke Donald G. Truhlar 《Theoretical chemistry accounts》1991,79(3-4):241-269
Summary We have developed efficient and accurate techniques for the calculation of quantum mechanical reaction probabilities of atom-diatom exchange reactions in the gas phase, and we have optimized a computer code employing these techniques and applied it sucessfully to several systems. In this paper we consider further strategies for improving the algorithm to allow even more demanding applications. In this context, improvement means that equivalent results can be obtained using fewer computational resources (computer time or storage) or that an equivalent expenditure of resources can yield higher accuracy. The new strategies discussed here lead to improvement in both of these areas. Two areas of special focus in the present paper are (i) the finite difference boundary value method used for calculating distorted wave Green's functions and regular solutions for scattering by the distortion potential and (ii) the choice of the distortion potential itself. Among other results included here is the first application of the outgoing wave or scattered wave variational principle to reactive scattering. 相似文献
84.
With some applications in view, the following problem is solved in some special case which is not too special. LetF(s) =Σ
n
∞
=1an
λ
n
−s
be a generalized Dirichlet series with 1 =λ
1 <λ
2 < …,λ
n≤Dn, andλ
n+1 -λ
n ≥D
− 1
λ
n+1
− a
where α>0 andD(≥ 1) are constants. Then subject to analytic continuation and some growth conditions, a lower bound is obtained for
. These results will be applied in other papers to appear later. 相似文献
85.
86.
双间隙输出腔开放腔的高频特性分析 总被引:1,自引:1,他引:0
建立了S波段相对论速调管放大器双间隙输出腔开放腔的3维模型。采用时域有限差分法,通过监测激励电流源的响应计算了该双间隙输出腔的谐振频率、有载Q值、场分布以及特性阻抗,并分析了腔体结构尺寸对谐振频率、有载Q值和特性阻抗的影响。研究表明:腔体半径对开放腔的谐振频率影响很大,耦合孔尺寸对腔体谐振频率的影响较小;随着耦合孔张角增加,有载Q值逐渐减小;随着腔体半径增大、间隙的减小,腔体特性阻抗降低。研究结果可为S波段强流相对论速调管放大器双间隙输出腔的设计提供理论依据。 相似文献
87.
目的:检测与分析实验动物血液RBC(RBC·O2,RBC·CO2),Hb(HbO2,HbCO2)和人体皮肤表面流动血液氧化·还原状态的成像与未成像可见光谱领域OD值特征,并为该技术对白癜风病表皮黑色素颗粒检测中的应用尊定基础。方法:利用不同光谱技术和invitro和invivo检测手段,统计分析血液不同状态下波长与位置的OD值信息。结果:invitro检测:动物血液Hb·O2和RBC·O2两者在可见领域均有367,414(Soret带)nm与541,576(Q带)nm的吸收峰位;血液Hb·CO2和RBC·CO2均有432(Soret带)与和553(Q带)nm的波长吸收峰位;血液RBC状态和Hb溶血状态波长吸收峰位无改变,只是在氧化与还原状态下有完全独立的吸收峰位,血液RBC状态和Hb溶血状态波长吸光度OD值之间,有显著性差异(p<0·01)。浓度为1·5×107cell·mL-1的RBC·O2和Hb·O2在576nm的吸收峰位吸光度(y)与红细胞浓度(x)做成两条回归曲线:既,Hb·O2(b1)^y=0·05 0·983x;RBC·O2(b2)y^=0·127 1·934x,两者之间差异有显著性(p<0·01)。invivo检测:在人手背皮肤表面ImSpector图像中RBC·O2状态在540,576nm,RBC·CO2状态在555和755nm处有吸收峰。选择(a:指甲,b:指,c:手背)三个点位分别进行波长检测,每点(n=10)545nm吸收峰的平均OD值,依次为0·83±0·001,0·73±0·001和0·62±0·001,其三处测定点的OD值之间有显著性差异(p<0·01)。结论:invitro检测的RBC与Hb两者波长吸收峰位不变,但吸光度OD值不同,认为RBC状态测定结果更接近于活体组织血管内原始状态。invivo检测对人体无任何侵袭与损伤,灵敏度高,测试时间短,并且同时获得被测样品的波长与位置信息画面等优势,有望表皮中黑素等有色颗粒的直接检测。 相似文献
88.
单值模糊器是将高维空间中一个实值点映射成该空间上的一个单值模糊集,在构造非线性T-S模糊系统时不仅可克服输入变量的噪声问题,而且能减少模糊推理机设计中的计算量.首先,基于分片线性函数和单值模糊器给出了非线性T-S模糊系统模型;并依据广义三角形的重心坐标公式,对等距剖分论域中的峰值点和分量半径等参数进行了优化;最后,通过模拟实例对系统进行了验证,得到优化后的非线性T-S模糊系统确实有更好的逼近效果. 相似文献
89.
90.