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本文构造了高离化Kr33+离子 1s2ns (2≤n≤9)和1s22p 态的波函数并利用其计算了体系的非相对论能量。为了得到高精度的理论计算结果,将相对论修正和质量极化效应作为一级微扰计算了体系的总能量和22P -n2S(2≤n≤9)跃迁能,本文的结果与有限的实验数据符合的较好。在此基础上完成了22P -n2S(2≤n≤9)偶极跃迁三种规范下振子强度的理论计算,三者的一致性进一步证明所构造的波函数在整个空间的准确性和可靠性。 相似文献
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Recently,θ-TaN was proposed to be a topological semimetal with a new type of triply degenerate nodal points.Here,we report studies of pressure dependence of transport,Raman spectroscopy and synchrotron x-ray diffraction on θ-TaN up to 61 GPa.We find that θ-TaN becomes superconductive above 24.6 GPa with T_c at 3.1 K.The θ-TaN is of n-type carrier nature with carrier density about 1.1 × 10~(20)/cm~3 at 1.2 GPa and 20 K, while the carrier density increases with the pressure and saturates at about 40 GPa in the measured range.However,there is no crystal structure transition with pressure up to 39 GPa,suggesting the topological nature of the pressure induced superconductivity. 相似文献
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考虑了非线性方程求根问题,即从一类特殊的积分出发获得了非线性方程求根的方法,所得方法推广了已有结果.将所得方法与变形的牛顿迭代法相结合,获得了非线性方程求根的实用的预测-校正格式,并证明了当β=1/2时格式至少具有局部平方收敛.数值算例表明,所得格式迭代步数少,收敛速度快,是非线性方程求根的有效方法之一. 相似文献
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对反夹心配合物[Y—C_8H_8—Y]~(2+)和L[Y—C_8H_8—Y]L(L=F,Cl,Br,I,Cp)进行了理论研究.计算结果表明,反夹心配合物的单态异构体为基态,异构化稳定性较好.[Y—C_8H_8—Y]~(2+)和L[Y—C_8H_8—Y]L(L=Cl,Br,I)中含有明显的穿透C_8H_8配体中心孔洞的Y—Y金属键,而在F[Y—C_8H_8—Y]F中Y—Y键较弱.此外,多层夹心配合物Cp[Y—C_8H_8—Y]Cp(Cp=C_5H_5)中也含有穿透中心配体的Y—Y金属键;另外,Y—Y键越强配合物的解离能越大,这种穿透配体的成键对于反夹心配合物的稳定性具有显著的贡献. 相似文献
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通过分析医院时间序列资料的变动规律,本文找出了其共同的特点(如趋势增长或下降季节变化)和共性中的特点(高峰值的不同周期)。由于时间序列是由: X(t) =T(t)+S(t) +e(t)的成分构成,具有较明显的周期变化、增减趋势和季节波动,故医院季节性时间序列资料大都为非平稳时间序列,本文给出平稳化的步骤。预测具体方法和结果。 相似文献
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Zhizheng Gu 《中国物理 B》2022,31(8):86107-086107
Two-dimensional materials have a wide range of applications in many aspects due to their unique properties. Here we carry out a detailed structural search and design of the BP2 using the first principles method, and find a new PMM2 sheet. The analysis of the phonon dispersive curves shows that the 2D PMM2 is dynamic stable. The study of molecular dynamics shows that the 2D PMM2 can be stable under high temperature, even at 600 K. Most importantly, when a suitable strain is applied, the structure can exhibit other electronic properties such as direct band gap semiconductor. In addition, the small strain can tune the band gap value of the PMM2 structure to around 1.4 eV, which is very close to the ideal band gap of solar materials. Therefore, the 2D PMM2 may have potential applications in the field of photovoltaic materials. 相似文献
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采用位移激发差分拉曼光谱(SERDS)与表面增强拉曼光谱(SERS)联用技术检测3种唑类抗真菌药物氟康唑、联苯苄唑、克霉唑。采用单因素分析法确定了合成金纳米粒子(Au NPs)时柠檬酸三钠的最佳添加量并计算了其增强因子,同时确定了促凝剂的最优选择以及SERS检测时Au NPs、促凝剂和待测液的最佳配比及检测时间。对比了化妆品中3种唑类抗真菌药物差分拉曼SERS及单光源SERS检测的定量分析模型,差分拉曼SERS具有较好的线性关系。氟康唑、联苯苄唑、克霉唑的平均回收率分别为93.2%, 97.8%和103.0%,相对标准偏差为1.0%~2.1%,检出限为0.10~0.25 mg/L。该方法适用于化妆品中唑类抗真菌药物的定量与定性分析。 相似文献
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