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荧光核酸碱基类似物的设计合成是众多研究领域的热点课题. 本文利用密度泛函理论(DFT)和含时密度泛函理论(TDDFT)考察了新型鸟嘌呤类似物y-鸟嘌呤(yG-t1) 及其五个异构体(yG-t2到yG-t6)的结构性质、电子性质和光谱性质, 同时考察了甲醇溶剂和碱基配对对其光谱性质的影响. 研究表明, 气相中y-鸟嘌呤的标准结构并不是最稳定的结构, 其具有三个能量相近的异构体, y-鸟嘌呤最有可能以这三种形式存在. 光谱性质研究表明y-鸟嘌呤的最大吸收波长比天然鸟嘌呤大得多, 人们可以对其进行选择性激发. y- 鸟嘌呤的标准结构与其异构体显示出不同的光谱特性, 因此可以利用其电子光谱指纹对它们进行区分. 研究发现甲醇溶剂将使y-鸟嘌呤标准结构的最大吸收波长和荧光发生蓝移, 而使其他异构体相应值发生红移; 与胞嘧啶配对将使yG-t1, yG-t2, yG-t5 和yG-t6的最大吸收波长和荧光波长发生蓝移, 表明y-鸟嘌呤的电子光谱性质受环境影响较大. 相似文献
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A new kind of four-mode continuous variable coherent-entangled state is proposed in the Fock space by using the technique of integration within an ordered product,which exhibits both the properties of a coherent state and an entangled state,and spans a complete and orthonormal representation.The conjugate state of the four-mode continuous variable coherent-entangled state is derived by using the Fourier transformation.Moreover,a simple experimental protocol of generating a four-mode continuous variable coherent-entangled state is proposed by using beam splitters.As applications of this four-mode continuous variable coherent-entangled state,a four-mode entangled state and a four-mode squeezing-Fresnel operator are constructed. 相似文献
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用一种新的方法研究了A+BC体系的转动非弹性散射,即对体系总Hamilton量中的平动能部分在坐标表象中的显示式用代数方法解析求出,离心势能部分采用cenlrifugal sudden(缩写为CS)近似,转动能部分采用Fourier变换处理,并利用二阶差分(SOD)法近似含时间的Schr?dinger方程中的时间偏导,由此得到散射波函数。利用该法对Ar+N2体系的非弹性散射opacity函数做了详细的计算,结果表明,本法比常用的波包(close coupling wave packet,缩写为CCWP)法更适合于计算长势域上的高J(总角动量)值散射,且计算量较后者小。
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DISTORTED WAVE-WAVE PACKET APPROACH TO VIBRATIONAL DEACTIVATION OF DIATOMIC MOLECULE BY COLLISIONS WITH SOLID SURFACE 下载免费PDF全文
A model is proposed for vibrational dexcitation of diatomic molecule by collisions with a solid surface, and used to predict the rotational and translational energy distributions and other properties of interest. It is found that molecular rotation dominates over translation in receiving the vibrational energy released, even for the heavier diatomic molecules. 相似文献
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By using the theory of cavity QED, we study the system in which a two-level atom interacts with a cavity in the case of large detuning. Through the selective detecting of atomic state, Schrodinger cat states and entangled coherent states are easily generated. When the atom is driven by a weak classical field and the cavity field is in the Schrodinger cat state, we study the conditions of generating the Fock states and the maximal success probability. The maximal success probability in our scheme is larger than the previous one. 相似文献
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We propose the methods of generating multipartite entanglement by considering the interaction of a system of N two-level atoms in M cavities of high quality factor with a strong classical driving field. It is shown that, with the cavity detuning, the applied driving field detuning and vacuum Rabi coupling, we can produce an entangled coherent state in two single-mode cavities and generate the entangled coherent cluster states in two bimodal vacuum cavities. Tuning these parameters also allows us to acquire the anti-Jaynes-Cummings (AJC) interaction, with which we can generate the maximally two-photon entangled states, and the two-atom and the two-photon entangled cluster states. 相似文献
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He+2团簇结构和解析势能函数的从头计算研究 总被引:15,自引:0,他引:15
采用从头计算的耦合簇方法CCSD(T)和He原子Dunning's相关调和基函数组对He+2团簇的结构参数、势能曲线进行计算.利用Murrell-Sorbie函数和最小二乘法拟合出了解析势能函数,并以此为基础计算出光谱常数.通过比较发现:分子结构和光谱常数计算结果均与实验值符合良好,优于文献报道的结果.说明本文所得势能函数解析表达式准确反映了分子中原子间相互作用,可用于更广泛的研究. 相似文献