On the influence of nuclear fluctuations on calculated NMR shieldings of benzene and ethylene: a Feynman path integral–ab initio investigation*

The absolute magnetic shieldings of benzene and ethylene have been theoretically studied under the conditions of thermal equilibrium, i.e., under explicit consideration of the nuclear degrees of freedom. For this purpose we have combined the Feynman path integral quantum Monte Carlo (PIMC) formalism with the gauge‐including atomic orbital (GIAO) approach in the Hartree–Fock (HF) approximation. The HF operator has been employed to derive the NMR parameters of the two hydrocarbons via an ensemble averaging over large sets of molecular configurations that are populated in thermal equilibrium. The nuclear fluctuations are responsible for a deshielding of the nuclei relative to the shieldings at the vibrationless minimum of the potential energy surface (PES). The influence of the nuclear degrees of freedom is largest for the isotropic part of the ¹³C shielding tensor. The theoretical results can be explained on the basis of simple geometrical considerations. The bond lengths in thermal equilibrium are larger than the bond lengths at the minimum of the PES. This length enhancement is the prerequisite for a deshielding of the nuclei in thermal equilibrium. The vibrational corrections of the nuclear magnetic resonance (NMR) parameters of benzene and ethylene are quantum driven; classical thermal degrees of freedom of the nuclei are of minor importance. Conceptual problems of theoretical studies of NMR parameters on the basis of a single molecular geometry are emphasized. The influence of the spatial uncertainty of the nuclei becomes decisive in molecules with light atoms. It is pointed out that the combination of the PIMC formalism with electronic Hamiltonians of state‐of‐the‐art quality renders possible accurate determinations of NMR parameters. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem 86: 280–296, 2002     

Theoretical Study on Photoisomerization of 2-Methylfuran to 3-Methylfuran

1 INTRODUCTION 2-Methylfuran belongs to the basic heteroaromatic compounds relevant to many fields of modern che- mistry, ranging from the study of natural products and biologically active substances to the develop- ment of building blocks for organic synthesis and conducting polymers[1]. Since the photochemistry ofR-furan was gradually recognized in 1960s[2～7], lots of interest has been aroused. Herein we only study one branch of photoche- mistry of R-furan: the isomerization of 2-methy…     

高能闪光照相中影响光程确定的几个因素

 利用闪光照相基本原理和成像原理，在直接记录法和转换屏记录法的情况下，研究了闪光照相中影响X射线在材料中光程确定的主要因素。结果表明，影响光程确定的几个因素是：散射效应、光源角分布效应、立体角效应和能谱效应。对于高能闪光照相，散射效应是影响光程确定的最主要因素，散射的存在使光程的测量值比实际值降低20%～40%。因此必须在做CT之前，对散射的影响进行修正。     

Hamiltonian graphs of given order and minimum algebraic connectivity

In this paper, we study the algebraic connectivity of a Hamiltonian graph, and determine all Hamiltonian graphs whose algebraic connectivity attain the minimum among all Hamiltonian graphs on n vertices.     

静息态脑功能连接在不同认知状态老年人中的应用

目的探讨不同认知状态老年人静息态脑功能连接情况。方法收集阿尔茨海默病患者（AD组）13例、轻度认知功能障碍患者（MCI组）12例、认知正常老年人（对照组）13例，进行磁共振扫描，应用局部一致性（ReHo）方法确定种子点，并进行静息态功能连接分析。结果在静息状态下，AD组和MCI组患者的后扣带回区域、额叶内侧、前额叶背外侧和顶叶部分区域的ReHo均较高。与对照组相比，MCI患者左侧颞叶（颞下回及颞中回）、海马旁回及右侧枕叶舌回、皮层下的部分脑区ReHo显著降低；而右侧额叶（额上回、额中回及中央前回）、顶上小叶及左侧梭状回、颞上回、额下回的部分脑区ReHo显著增高。AD患者变化更加明显，额叶-顶叶，颞叶-脑岛，颞叶-枕叶之间的长距离连接降低，但是额叶内部和枕颞间、丘脑及颞叶间的功能连接增高，3组间差异有统计学意义（P＜0.05）。结论3组不同认知状态老年人的功能连接不同，有助于AD、MCI患者及正常老年人的鉴别诊断。     

北京城市物流业碳排放及驱动因素研究

估算了1998-2012年北京城市物流业的碳排放量,建立了北京城市物流业碳排放影响因素的通径分析模型.结果表明:物流基础设施的建设是该阶段碳排放增长的决定性因素,经济发展水平、以石油为主的能源结构、城镇化是促进碳排放的重要因素,能源效率对碳排放的正向影响较弱,产业结构对碳排放具有负向影响.最后提出了北京城市物流业低碳化发展的对策.     

Zur kepplimg eines exakten verfahrens mit einem heuristiscieb verfahren für die lösung ganzzahliger linearer optimierungsprobleme

Combining an exact method with a heuristic approach possibilities for solving linear mixed integer optimization problems are investigated. For the considered exact method numerical results with problems from the practice are given. Proper heuristic methods are the interior path methods [2] for which numerical experiences are well-known or the so-called geometric approach [8], Deriving of sufficient conditions for the existence of feasible solutions is possible.     

中学生学习自我效能感、学习策略与学业成就的关系

以学习自我效能感和学习策略量表为工具,通过方差分析、相关分析和路径分析等方法,重点考察了学习自我效能感和学习策略这两个因素对学业成就的影响路径以及相互间的关系.发现中学生的学习自我效能感与学习策略间存在着显著的相关关系;学习自我效能感和学习策略对初中生的学业成就有显著回归效应,而学习策略对高中生的学业成就有显著回归效应;学习自我效能感可通过影响学习策略来间接影响学业成就.