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有限温度下Na_4 团簇的一种新的运动模式 :赝转动 被引量:1
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作者 王锋 张丰收 《原子与分子物理学报》 CAS CSCD 北大核心 1999年第4期494-500,共7页
在紧密结合的分子动力学基础上,对具有D2h对称性的Na4团簇的热力学行为随温度的变化进行了研究。发现在T>200K时,Na4团簇产生一种新的运动模式—赝转动。通过研究赝转动时团簇系统热能的变化,提取了Na4发生赝转动的势垒为0.
关键词 赝转动 分子动力学 钠4团簇 热力学行为
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有限温度下Na_4 团簇赝转动的局域Lyapunov指数研究
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作者 张丰收 王锋 《原子与分子物理学报》 CAS CSCD 北大核心 1999年第4期541-546,共6页
:在紧束缚分子动力学模型基础上,对具有D2h对称性的Na4团簇在不同温度T=76K、112K、212K和224K下的热力学行为进行了研究。根据局域Lyapunov指数分布的变化,对由温度T=76K、112K向温度T=212K。
关键词 赝转动 紧束缚 钠4团簇 L-指数
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利用电子动量谱学进行四氢呋喃及二恶烷的分子构象研究 被引量:1
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作者 杨铁成 苏国林 +4 位作者 宁传刚 邓景康 张书锋 任雪光 黄艳茹 《原子与分子物理学报》 CAS CSCD 北大核心 2006年第B04期256-258,共3页
利用第三代电子动量谱仪首次获得了四氢呋喃和二恶烷HOMO轨道的电子动量分布,并将实验结果与不同构象的理论计算进行了比较,四氢呋喃的C1,Cs构象和二恶烷C2h构象的理论曲线分别与各自实验结果符合较好.
关键词 四氢呋喃 二恶烷 电子动量谱 分子构象 赝转动
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Kinetics of celestite conversion to acidic strontium oxalate hydrate in aqueous solution of oxalic acid 被引量:1
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作者 Mert ZORAGA Cem KAHRUMAN Ibrahim YUSUFOGLU 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2019年第6期1332-1345,共14页
Conversion of SrSO4 to acidic strontium oxalate hydrate(H[Sr(C2O4)1.5(H2O)]) in aqueous H2C2O4 solutions proceeds as a consecutive reaction. In the first step of the consecutive reaction, SrSO4 reacts with H2C2O4 and ... Conversion of SrSO4 to acidic strontium oxalate hydrate(H[Sr(C2O4)1.5(H2O)]) in aqueous H2C2O4 solutions proceeds as a consecutive reaction. In the first step of the consecutive reaction, SrSO4 reacts with H2C2O4 and pseudomorphic conversion to SrC2 O4·H2O occurs. In the second step, SrC2 O4·H2O reacts with H2C2O4 to form H[Sr(C2 O4)1.5(H2O)]. Sr(HC2 O4)(C2 O4)0.5·H2 O crystallizes during cooling of the reaction mixture to room temperature if the solution reaches the saturation concentration of (H[Sr(C2O4)1.5(H2O)]. The aims of this study are the derivation of reaction rate equations and the determination of the kinetic parameters such as pre-exponential factor, apparent activation energy and order of H2C2O4 concentration for each reaction step.Fractional conversions of SrSO4 were calculated using the quantitative amounts of dissolved S and Sr. It was determined that the reaction rate increased at the initial time of reaction by increasing the temperature using solutions with approximately same H2C2O4 concentrations. The reaction extends very slowly after a certain time in solutions with low H2C2O4 concentration and ends by the formation of a protective layer of SrC2O4-H2O around the surfaces of solid particles. Fractional conversion of SrSO4 is increased by increasing concentration of H2C2O4 at constant temperature. Kinetic model equations were derived using shrinking core model for each step. 展开更多
关键词 celestite concentrate pseudomorphic conversion rate equations kinetic parameters conversion reaction
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