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过渡金属卤化物和羧酸盐簇合物的键价计算与分析 被引量:1
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作者 吴育飞 吴建军 +3 位作者 史平乐 戚秀菊 阎江敏 董兰 《河北师范大学学报(自然科学版)》 CAS 2001年第4期493-495,共3页
运用原子簇化合物键价计算公式 ,对过渡金属卤素和氧簇合物成键情况进行了分析 .这类簇合物既可以形成 M M多重键 ,又具有空轨道 ,可增加σ配体 。
关键词 簇合物 M-M多重键 轨道总数 过渡金属卤化物 羧酸盐 计算
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氧化物超导材料的键价计算 被引量:1
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作者 蔡俊修 罗捷 《厦门大学学报(自然科学版)》 CAS CSCD 北大核心 1990年第4期416-420,共5页
Y-Ba-Cu—O和Tl(Bi)-Ba-Cu-O氧化物体系的晶体结构与其超导转化温度T_c存在密切关系。以统计法则为基础的键价计算结果表明,具有超导性的 Y系、Tl系氧化物晶体中各离子接近其正常价态,CuO-维链与CuO_2二维面中的铜离子的价态无显著差异... Y-Ba-Cu—O和Tl(Bi)-Ba-Cu-O氧化物体系的晶体结构与其超导转化温度T_c存在密切关系。以统计法则为基础的键价计算结果表明,具有超导性的 Y系、Tl系氧化物晶体中各离子接近其正常价态,CuO-维链与CuO_2二维面中的铜离子的价态无显著差异。这和对Y-Ba-Cu-O 系进行的紧束缚带电子结构计算的结果不同,所以CuO-维链的存在与否对氧化物超导性的出现不一定必需,Tl(Bi)系不存在CuO-一链,而它的T_c甚至比Y系更高就是个很好的实例。 展开更多
关键词 超导体 计算 氧化物超导体
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电力市场中计算输电电价的一种新方法 被引量:28
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作者 任震 吴国玥 黄雯莹 《中国电机工程学报》 EI CSCD 北大核心 2003年第1期37-40,170,共5页
该文基于边际成本理论,提出了一种计算输电电价的新方法,在保留边际成本定价中的经济信息的同时,综合考虑了无功电价,又考虑了电网的年收支平衡,最后,通过潮流跟踪法,确定有功、无功电价及固定成本在各个用户间的分配,使定价模型更加合... 该文基于边际成本理论,提出了一种计算输电电价的新方法,在保留边际成本定价中的经济信息的同时,综合考虑了无功电价,又考虑了电网的年收支平衡,最后,通过潮流跟踪法,确定有功、无功电价及固定成本在各个用户间的分配,使定价模型更加合理、完善。经IEEE6节点系统算例证明,该文所提的模型和算法是正确而有效的,具有重要的理论意义和工程实际价值,特别是对于在厂网分开后电网建设以及维护电网稳定的资金筹措有相当的指导价值。 展开更多
关键词 电网 无功功率 边际成本理论 潮流计算 电力市场 输电电
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[NbOF_5]^(2-)的电子结构计算和键价计算
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作者 朱刚 晏志军 任宏江 《西安文理学院学报(自然科学版)》 2008年第1期68-71,共4页
应用GAUSSIAN 03(DFT/B3LYP和HF两种方法)程序对游离(未参与桥联)的配阴离子[NbOF5]2-的电子结构进行了理论计算,得到了其优化结构的键长和键角、Mulliken和NBO电荷布居、前沿分子轨道特征与能量及能级差、红外频率等参数.键价计算表明... 应用GAUSSIAN 03(DFT/B3LYP和HF两种方法)程序对游离(未参与桥联)的配阴离子[NbOF5]2-的电子结构进行了理论计算,得到了其优化结构的键长和键角、Mulliken和NBO电荷布居、前沿分子轨道特征与能量及能级差、红外频率等参数.键价计算表明在此阴离子中氧和其反位的氟原子具有最多的负电荷,亲核性最强. 展开更多
关键词 [NbOF5]^2- 电子结构 DFT计算 计算
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洗扫车高压水系统清洗能力的评价与计算 被引量:3
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作者 肖庆麟 覃先云 《建设机械技术与管理》 2018年第1期54-57,共4页
针对洗扫车行车作业的特点创新性地提出了利用喷嘴打击力、喷杆单位面积打击能量和喷杆单位面积清洗水量这三个参数综合评价洗扫车高压水系统的清洗能力。以某典型洗扫车为例,详细介绍了如何获得以上三个评价参数的计算方法。对清洗喷... 针对洗扫车行车作业的特点创新性地提出了利用喷嘴打击力、喷杆单位面积打击能量和喷杆单位面积清洗水量这三个参数综合评价洗扫车高压水系统的清洗能力。以某典型洗扫车为例,详细介绍了如何获得以上三个评价参数的计算方法。对清洗喷杆的四种喷嘴布置方案的清洗能力进行对比分析表明,侧喷杆能力明显大于中喷杆,其能力是中喷杆的1.8~2.4倍;将侧喷杆的喷嘴型号由原来的A型更改为B型,使喷杆之间清洗能力差值明显降低,有利于提高路面整体清洗效果。试验测试结果进一步验证了本文方法的正确性。 展开更多
关键词 洗扫车 高压水系统 清洗能力 计算
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采用"仪评"的茧价及理论烘折的计算法
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作者 雷善云 《四川丝绸》 1998年第4期24-25,共2页
关键词 计算 仪评 理论烘折 蚕茧收购
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离子型配合物[Zn(phen)_2(H_2O)_2][NbOF_5]的合成、结构、热分析和理论计算
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作者 朱刚 张孟民 唐宗薰 《宝鸡文理学院学报(自然科学版)》 CAS 2007年第4期282-286,共5页
目的研究在铌-过渡金属混合配合物中,阴离子[NbOF5]2-所起的作用和其电子结构。方法采用水热法合成配合物[Zn(phen)2(H2O)2][NbOF5],通过单晶X射线衍射测定其结构,对配合物进行元素分析、红外、紫外可见和热重表征。在实验的基础上,采用... 目的研究在铌-过渡金属混合配合物中,阴离子[NbOF5]2-所起的作用和其电子结构。方法采用水热法合成配合物[Zn(phen)2(H2O)2][NbOF5],通过单晶X射线衍射测定其结构,对配合物进行元素分析、红外、紫外可见和热重表征。在实验的基础上,采用Gaussian-03w和DV-Xα对配合物和阴离子进行全几何优化和后续计算。结果Nb和Zn离子均处于畸变的八面体配位环境。O3和F5带的负电荷最多,但O3和F5并未充当桥联原子。结论阴离子[NbOF5]2-具有起桥联作用的内因,但能否桥联还与反应介质及其用量有关。 展开更多
关键词 混金属配合物 晶体结构 计算 理论计算
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增值税专用发票单价的写法应作出统一规定
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作者 郁振维 《财会通讯(上)》 1995年第5期48-48,共1页
《财会通讯》1994年第12期刊出《增值税专用发票的单价要填写准确》一文,对此,我也想谈些看法。 实行新增值税后,不少企业仍沿用含税价格订合同。
关键词 增值税专用发票 新增值税 订合同 计算价 计算错误 四舍五入 实施细则 逻辑性 计算的结果 结构严谨
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评价乙烯装置水平的新方法─—能价法 被引量:1
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作者 宗泽成 《石油化工》 CAS CSCD 北大核心 1995年第6期414-417,共4页
充分考虑了原料和产品对乙烯装置能耗的影响,同时在能耗法的基础上提出一种评价乙烯装置水平的新方法─—能价法。文中给出了能价法的计算公式和应用举例。能价法对于乙烯项目的前期评估、合同谈判的评价和装置运行水平的判别尤为适用。
关键词 乙烯装置 计算
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美国的原奶定价机制 被引量:6
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作者 黄敏 《中国乳业》 2008年第3期80-82,共3页
美国的原奶定价受到政府的严格管理和控制。70多年以来,联邦政府采用将乳和乳制品的市场价值以合理、公平和科学的方式传导回原奶的定价机制,把原奶价格维持在沿着联邦法令最低价格这个中枢,运行在政府支持价格之上,保证了消费者获得所... 美国的原奶定价受到政府的严格管理和控制。70多年以来,联邦政府采用将乳和乳制品的市场价值以合理、公平和科学的方式传导回原奶的定价机制,把原奶价格维持在沿着联邦法令最低价格这个中枢,运行在政府支持价格之上,保证了消费者获得所需要的乳和乳制品。与此同时,奶农获得提供牛奶所需要的经济回报。本文介绍了美国政府管控原奶价格所依据的乳业政策和原奶定价机制中的核心内容,如分类定价、综合计价与奶农邮箱价计算等。 展开更多
关键词 美国原奶定 分类定 综合计 邮箱计算
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水泥稳定碎石基层造价编制要点分析
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作者 张宇轩 《中国高新科技》 2021年第12期34-35,112,共3页
公路路面的基层作为主要承重的路面结构层,在路面总费用甚至整个公路的造价中占有很重要的比例。在造价编制时,需要严格执行设计文件内容,对定额优化调整,准确完整的组价,才能真实合理的反映路面基层的价格水平。本文以正文中案例为例,... 公路路面的基层作为主要承重的路面结构层,在路面总费用甚至整个公路的造价中占有很重要的比例。在造价编制时,需要严格执行设计文件内容,对定额优化调整,准确完整的组价,才能真实合理的反映路面基层的价格水平。本文以正文中案例为例,对常见的水泥稳定碎石基层的造价编制时需要重点把握的要点进行分析,以实现路面基层价格水平的有效控制。 展开更多
关键词 公路工程造 水泥稳定碎石基层 计算 定额调整
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Sr_3AlO_4F晶体中掺杂Ba^(2+),Ca^(2+)离子占据不同Sr^(2+)格位倾向性的第一性原理研究 被引量:2
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作者 杨帆 张玲玉 宁利新 《安徽师范大学学报(自然科学版)》 CAS 北大核心 2012年第2期130-135,共6页
通过比较第一性原理计算总能量得出碱金属离子Ba2+和Ca2+取代占据氟氧化物晶体Sr3AlO4F中两种不同Sr格位时,Ba2+倾向占据10配位的Sr(1)位,而Ca2+倾向占据8配位的Sr(2)位,与实验分析结果一致.基于上述优化结构,通过键价求和计算和畸变指... 通过比较第一性原理计算总能量得出碱金属离子Ba2+和Ca2+取代占据氟氧化物晶体Sr3AlO4F中两种不同Sr格位时,Ba2+倾向占据10配位的Sr(1)位,而Ca2+倾向占据8配位的Sr(2)位,与实验分析结果一致.基于上述优化结构,通过键价求和计算和畸变指数分析,得出Sr3AlO4F中Sr(1)格位离子严重未饱和成键,倾向于被较大Ba2+离子取代占据;而Sr(2)格位离子略微过饱和成键,倾向于被较小Ca2+离子取代占据. 展开更多
关键词 Sr3AlO4F 格位占据倾向性 第一性原理计算 求和计算
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栓剂制备中置换简便算法的应用
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作者 于莲 郭守志 于海 《黑龙江医药科学》 2001年第4期128-128,共1页
关键词 栓剂 制备 置换计算
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从头算VB-MP2组合方法
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作者 宋凌春 鲁兰原 +2 位作者 吴玮 曹泽星 张乾二 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2002年第11期2133-2136,共4页
提出了一种经济实用的价键计算方法 VB-MP2方法 .将体系的电子分为非活性电子和活性电子 ,应用 MP2方法计算非活性电子的相关能效应 ,用 VB方法处理活性电子 .测试计算表明 ,该方法保持了价键方法的特点 ,且计算结果比传统的使用芯 -价... 提出了一种经济实用的价键计算方法 VB-MP2方法 .将体系的电子分为非活性电子和活性电子 ,应用 MP2方法计算非活性电子的相关能效应 ,用 VB方法处理活性电子 .测试计算表明 ,该方法保持了价键方法的特点 ,且计算结果比传统的使用芯 -价分离技术的价键方法有较大的改善 . 展开更多
关键词 组合方法 从头算 键理论 VB-MP2 计算 分子键能
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Eco-compensation of Wetlands in Yellow River Delta of Shandong Province,China 被引量:3
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作者 HAN Mei CUI Jinlong +2 位作者 HAO Zhen WANG Yi WANG Renqing 《Chinese Geographical Science》 SCIE CSCD 2012年第1期119-126,共8页
Wetlands play an important ecological role and provide many functions for people, yet wetlands are cur- rently decreasing and deteriorating. The ability to calculate an economic value for the loss of wetlands is becom... Wetlands play an important ecological role and provide many functions for people, yet wetlands are cur- rently decreasing and deteriorating. The ability to calculate an economic value for the loss of wetlands is becoming in- creasingly important for policy makers. In this study, remote sensing, field investigations, department visits, and other methods were used to survey wetland types, assess wetland area changes, and calculate wetland economic value. Mar- ket value loss and ecological ftmction value loss, caused by reduction of wetland area and environmental pollution were calculated using commonly accepted methods of market valuation, ecological valuation, environmental protection investment cost analysis, and outcome parameters. According to market value loss and ecological function value loss, preliminarily fund allocation for wetland and ecological compensation was calculated. This will provide an important reference for future Yellow River Delta eco-compensation studies. 展开更多
关键词 Yellow River Delta WETLAND eco-compensation compensation standard
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Reserve estimation of an open pit mine under price uncertainty by real option approach 被引量:8
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作者 AKBARI Afshin Dehkharghani OSANLOO Morteza SHIRAZI Mohsen Akbarpour 《Mining Science and Technology》 EI CAS 2009年第6期709-717,共9页
Reserve estimation is a key to find the correct NPV in a mining project. The most important factor in reserve estimation is the metal price. Metal price fluctuations in recent years were exaggerated, and imposed a hig... Reserve estimation is a key to find the correct NPV in a mining project. The most important factor in reserve estimation is the metal price. Metal price fluctuations in recent years were exaggerated, and imposed a high degree of uncertainty to the reserve estimation, and in consequence to the whole mine planning procedure. Real option approach is an efficient method of decision making in the uncertain conditions. This approach has been used for evaluation of defined natural resources projects until now. This study considering the metal price uncertainty used real option approach to prepare a methodology for reserve estimation in open pit mines. This study was done on a copper cylindrical deposit, but the achieved methodology can be adjusted for all kinds of deposits. This methodology was comprehensively described through the examples in such a manner that can be used by the mine planners. 展开更多
关键词 RESERVE open pit mining metal price uncertainty Real Option Approach (ROA) copper deposit
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Evaluation of inflammatory activity in Crohn's disease and ulcerative colitis 被引量:23
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作者 Eduardo Garcia Vilela Henrique Osvaldo da Gama Torres +3 位作者 Fabiana Paiva Martins Maria de Lourdes de Abreu Ferrari Marcella Menezes Andrade Aloísio Sales da Cunha 《World Journal of Gastroenterology》 SCIE CAS CSCD 2012年第9期872-881,共10页
Crohn's disease and ulcerative colitis evolve with a relapsing and remitting course.Determination of inflammatory state is crucial for the assessment of disease activity and for tailoring therapy.However,no simple... Crohn's disease and ulcerative colitis evolve with a relapsing and remitting course.Determination of inflammatory state is crucial for the assessment of disease activity and for tailoring therapy.However,no simple diagnostic test for monitoring intestinal inflammation is available.Noninvasive markers give only indirect assessments of disease activity.Histopathological or endoscopical examinations accurately assess inflammatory activity,but they are invasive,time consuming and expensive and therefore are unsuitable for routine use.Imaging procedures are not applicable for ulcerative colitis.The usefulness of ultrasound and Doppler imag-ing in assessing disease activity is still a matter of discussion for Crohn's disease,and an increased interest in computed tomography enterograph (CTE) has been seen,mainly because it can delineate the extent and severity of bowel wall inflammation,besides detecting extraluminal findings.Until now,the available data concerning the accuracy of magnetic resonance enterography in detecting disease activity is less than CTE.Due to this,clinical activity indices are still commonly used for both diseases. 展开更多
关键词 Crohn's disease Ulcerative colitis Inflamma-tory bowel disease Diagnostic test THERAPY Inflamma-tory markers
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Statistical evaluation of five failure criteria for intact salt rock 被引量:2
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作者 马林建 刘新宇 +1 位作者 方秦 马淑娜 《Journal of Central South University》 SCIE EI CAS 2011年第3期925-931,共7页
Five multiparameter empirical criteria were exclusively evaluated by comparing them with the strength data covering various stress conditions to find out which failure criterion best fits the test data and describes t... Five multiparameter empirical criteria were exclusively evaluated by comparing them with the strength data covering various stress conditions to find out which failure criterion best fits the test data and describes the mechanical behavior of the salt rock sequence (halite,bedded composite specimens and anhydrite interlayers).Full-scale comparison of all criteria for the three rock types was conducted based on five standard statistics calculated from least squares curve-fitting,which measures both the goodness of fitting and the quality of future prediction.The results indicate that all five nonlinear criteria with a basic power form are efficient in predicting the strength trend in the low tension area as well as in the high compression area of the soft rocks.The parameters obtained for the bedded rock salt are somewhat in the ones for the "pure" rocks and are even closer to those obtained for the halite.The generalized Hoek-Brown criterion is proven to perform best to two rock strength data followed by one for the Bieniawski empirical criterion,thus is the best candidate for the analysis of the salt rock.The Sheorey empirical criterion consistently achieves an intermediate performance for all the three rocks.It seems that the superiority of the poly-axial criteria (the Mogi 1967 criterion and the N-type criterion) over the former three triaxial criteria no longer exists when applied to the conventional triaxial strength data.Besides,the method of tension cut-off was proposed to solve the ambiguity problem of the two poly-axial criteria in the tension field in the plane of the major (σ1) andminor principal stress (σ3). 展开更多
关键词 salt rock sequence bedded rock salt failure criterion curve fitting
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Construction of Evaluation Index System of Tourism Carrying Capacity of the Jokhang Temple Scenic Spot 被引量:4
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作者 WANG Zhongbin 《Journal of Landscape Research》 2018年第1期90-96,共7页
Based on the in-depth study on the theory of tourism carrying capacity at home and abroad, author of this paper defined the concept and connotation of tourism carrying capacity, and proposed the evaluation index syste... Based on the in-depth study on the theory of tourism carrying capacity at home and abroad, author of this paper defined the concept and connotation of tourism carrying capacity, and proposed the evaluation index system of tourism carrying capacity. He also conducted a systematic analysis of tourism resources in the Jokhang Temple scenic spot, constructed an evaluation index system of tourism carrying capacity of the Jokhang Temple scenic spot, pointed out the status quo of its carrying capacity and factors constraining the carrying capacity through quantitative calculation, and put forward suggestions to regulate its carrying capacity. 展开更多
关键词 Carrying capacity of scenic spots EVALUATION Index system RESEARCH
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Calculation of slope-cover height under price fluctuation in open-pit mines 被引量:1
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作者 Ma Jinyan Cai Qingxiang +1 位作者 Liu Fuming Chen Shuzhao 《International Journal of Mining Science and Technology》 SCIE EI 2014年第3期293-297,共5页
Leaving ditches between adjacent mining areas can effectively reduce re-stripping in the latter mining area and simultaneously lead to an increment in internal dumping costs in the former mining area. This paper estab... Leaving ditches between adjacent mining areas can effectively reduce re-stripping in the latter mining area and simultaneously lead to an increment in internal dumping costs in the former mining area. This paper establishes calculation models for these two marginal costs. The optimizing model for slope cover height can be determined by including marginal cost models in the objective function. The paper has two main contributions:(a) it fully considers redistribution of dumping space in the model;(b) it introduces price fluctuations and cash discounts in the model. We use the typical open-pit mine as an example to test and prove the model. We conclude that a completely covered slope is reasonable in Haerwusu open pit mine; in addition to an increasing price index, the slope cover height can be reduced; and that price changes are one of the most important influencing factors of slope cover height optimization in an open-pit mine. 展开更多
关键词 Open pit Slope cover height Transport costs Re-stripping
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