共查询到20条相似文献,搜索用时 203 毫秒
1.
利用密度泛函理论(DFT)计算得到了五氯苯酚(PCP)分子在基态(S0态)、第一电子激发态(S1态)和离子基态(D0态)优化的结构参数和简谐振动频率值.通过分析PCP分子在激发和电离过程中的苯环与取代基OH和Cl之间的键长和键角的变化情况,可以看到取代基OH和Cl的给电子和吸电子效应使苯环的结构发生了变化,尤其是靠近Cl原子处的变化较明显.通过分析每个简谐振动模式对应的振动频率值在激发和电离过程中的变化情况,可以看到PCP分子在S0态和D0态的同一振动模式对应的振动频率值接近,在S1←S0跃迁中,PCP分子中约二分之一的平面内弯曲和平面内伸缩振动受到的影响较大,而平面外弯曲振动受到的影响较小. 相似文献
2.
本文以目前探讨得较多的C2H2的CH弯曲振动为例,说明如何应用代数方法来研究分子的高激发振动。由于分子的高激发振动态具有很强的模间非线性偶合以及能量的传递,传统的动力学方法似乎很难有效地用来研究其性质。问题的核心是高激发振动态由于其量子数很大,因此具有经典(或半经典)的性质。同时模间能量的传递可以用二次量子化算子来表示,而这些算子所具有的代数性质,使得人们可以用几何的概念来描述其性质。因此,整个问题就变为用几何的观点来分析分子的高激发振动态。最后,我们用所得的经典的代数哈密顿量和哈密顿方程对CHtrans弯曲和cis弯曲振动模间能量的传递速度与体系所含能量之高低的关系做了探讨 相似文献
3.
4.
5.
6.
将优化控制理论和多组态含时Hartree(MCTDH)方法相结合,建立了适合于MCTDH方法的计算具有平面结构的PTCDA分子的多自由度振动量子模型,研究了在PTCDA分子激发后从分子激发态回落至分子基态的动力学过程.在理论上分析了约化目标态产生率与激发脉冲、分子的演变时间及优化场的有效能量之间的关系,对分子在各个振动坐标下波函数的振动分布做了分析与比较.研究发现,增加分子的回落演变时间在提高目标态产生率的同时可以使优化激光控制场的强度降低,这为实验上用低能量激光最大程度地实现目标态提供了有效手段.
关键词:
PTCDA
多组态含时Hartree方法
飞秒激光控制 相似文献
7.
8.
以脉冲染料激光器579 nm激光为激发源,采用双光子激光诱导色散荧光光谱方法,对SO2分子第一激发带A对称电子态的激发及复杂退激发过程进行了实验研究.基态SO2分子吸收两个579 nm光子被激发至A1A2态,通过能量内转换或碰撞弛豫实现在A1 A2,B1 B1与a3B1态多个振转能级的再布居.三个电子态基振动能级向基态X1A1不同振动能级跃迁形成了305和425 nm处荧光包络与以347nm为中心的规则序列.另外,还观测到了SO2分子的三光子激发过程X1A1 →C1B2,此激发产生了200~278nm处的荧光包络和425nm处的谱线叠加现象.由实验数据计算出了SO2分子有关电子态的对称振动和弯曲振动模式的基振动角频率及非谐性常数. 相似文献
9.
我们提出一种描述XH3分子的伸缩和弯曲振动的U(2)代数哈米顿量,其中包括了伸缩和弯曲振动的费米共振耦合,用它来拟合CH3Cl分子的实验数据,结果表明有较少参数的代数模型算得的偏差比其它模型算得的偏差要小. 相似文献
10.
我们提出一种描述XH3分子的伸缩和弯曲振动的U(2)代数哈米顿量,其中包括了伸缩和弯曲振动的费米共振耦合;用它来拟合CH3Cl分子的实验数据,结果表明有较少参数的代数模型算得的偏差比其它模型算得的偏差要小. 相似文献
11.
Quantum operations with a charge solid-state qubit whose logical states are formed by two spatially separated localized states of an electron in the double-dot structure are studied theoretically. We show that it is possible to perform various one-qubit rotations making use of the microwave pulses tuned to the resonances between the localized states and the excited state delocalized over the nanostructure. An explicit analytic expression for the time-dependent electron state vector is derived, and the appropriate pulse parameters are determined. 相似文献
12.
Ab initio calculations using a minimum basis of Slater orbitals have been carried out on the molecules HCN and HNC with optimization of geometry. The predicted geometry of HNC is compatible with an observed radio-emission line which has been attributed to this molecule. The reaction profile for the internal migration of the proton has been calculated. The transition state is approximately T shaped with an activation energy from HNC of 251 kJ/mole. 相似文献
13.
The internal energy and the spatiotemporal entropy of excitable systems are investigated with the lattice Boltzmann method.The numerical results show that the breakup of spiral wave is attributed to the inadequate supply of energy,i.e.,the internal energy of system is smaller than the energy of self-sustained spiral wave.It is observed that the average internal energy of a regular wave state reduces with its spatiotemporal entropy decreasing.Interestingly,although the energy difference between two regular wave states is very small,the different states can be distinguished obviously due to the large difference between their spatiotemporal entropies.In addition,when the unstable spiral wave converts into the spatiotemporal chaos,the internal energy of system decreases,while the spatiotemporal entropy increases,which behaves as the thermodynamic entropy in an isolated system. 相似文献
14.
Per Jensen 《Journal of Molecular Spectroscopy》1983,101(2):422-439
The semirigid bender Hamiltonian for fulminic acid HCNO (Bunker, Landsberg, and Winnewisser, J. Mol. Spectrosc.74, 9–25 (1979)) is extended. The extended Hamiltonian describes the manifold of large amplitude vibrational states (due to the ν5 HCN bending mode) superimposed on a high frequency vibrational state involving excited quanta of the ν4 CNO bending mode. Such high frequency vibrational states may be degenerate when the large amplitude coordinate is zero, and the semirigid bender Hamiltonian is modified to account for the ν4 vibrational angular momentum around the molecular axis in the linear limit, and for l-doubling effects. The extended Hamiltonian is used to fit HCN bending and rotation energy level separations for HCNO superimposed in the ν4 fundamental level. It is found that the effective HCN bending potential in the ν4 state is very similar to that in the high frequency vibrational ground state. The results obtained confirm the conclusion reached by Bunker, Landsberg, and Winnewisser: HCNO is linear at equilibrium. 相似文献
15.
Controlling chaos to unstable periodic orbits and equilibrium state solutions for the coupled dynamos system 总被引:1,自引:0,他引:1 下载免费PDF全文
In the case where the knowledge of goal states is not known, the controllers are constructed to stabilize unstable steady states for a coupled dynamos system. A delayed feedback control technique is used to suppress chaos to unstable focuses and unstable periodic orbits. To overcome the topological limitation that the saddle-type steady state cannot be stabilized, an adaptive control based on LaSalle’s invariance principle is used to control chaos to unstable equilibrium (i.e. saddle point, focus, node, etc.). The control technique does not require any computer analysis of the system dynamics, and it operates without needing to know any explicit knowledge of the desired steady-state position. 相似文献
16.
本文采用单双迭代耦合簇理论CCSD(T)方法,采用扩展的相关一致基组aug-cc-p VQZ以及中心键函数(3s3p2d2f1g),对Ne-HCN体系三维势能面和对应于HCN反对称伸缩振动(v_3正则模)下的红外谱进行了理论研究.在保持HCN分子质心不变的情况下,通过将对应不同正则坐标Q_3值的七个二维势能面进行六阶多项式插值可以得到Ne-HCN体系三维势能面.在振动绝热近似下,利用三维势V(Qi3,R,θ)计算得到体系基态v_3=0和第一激发态v_3=1两个振动平均势并用其计算了对应的振动能级.每个绝热势均有两个极小值分别对应于线性(全局极小)和近T型构型(局域极小).基态的全局极小值位于R=8.04 a0,阱深为-60.99 cm-1,第一激发态的全局极小值位于R=8.08 a0,阱深为-59.94 cm-1.在HCN分子v_3模式下,计算得到了104条红外谱线,并对该模式下的红外光谱常数进行预测. 相似文献
17.
A. A. Gorbatsevich M. N. Zhuravlev V. V. Kapaev 《Journal of Experimental and Theoretical Physics》2008,107(2):288-301
The collapse of resonances in resonant tunneling heterostructures, which is merging of two unit-transparency resonances into a single resonance with transparency less than unity has been theoretically analyzed. The electron density distribution becomes asymmetric at the collapse point in a geometrically symmetric system. The asymmetry parameter behaves as the order parameter in the second-order phase transition. The physical mechanism of the transition is associated with the broadening of the quasistationary levels of a quantum system due to the interaction with the continuum of delocalized states. The possibility of the existence of two qualitatively different types of low-energy resonances differing in the sign of the effective range of the potential has been demonstrated. 相似文献
18.
He Sg Ulenikov ON Onopenko GA Bekhtereva ES Wang Xh Hu Sm Lin H Zhu Qs 《Journal of Molecular Spectroscopy》2000,199(1):34-39
The microwave torsional-rotational spectra of gauche CH(3)CD(2)OH and CH(3)CD(2)OD have been identified, assigned, and analyzed up to 70 GHz. From the observed a- and c-dipole transitions, it has been possible to determine the effective rotational coefficients and the gauche tunneling energy of the hydroxyl internal rotation. The product of inertia terms I(xy) and I(xz) were included in the analyses using the framework fixed axis method (FFAM) approach to the hydroxyl internal rotation. Further, the analyses were sensitive to selected effective centrifugal distortion coefficients. For CH(3)CD(2)OH, a-dipole lines were assigned for the first excited gauche state. As for CH(3)CH(2)OH, these lines were highly nonrigid rotor in behavior more than likely due to the resonance with the first excited state of the methyl torsion. Copyright 2000 Academic Press. 相似文献
19.
The effect of Yukawa potentials on the bound states and resonance states for systems with three self-gravitating bosons and fermions has been investigated using highly correlated basis functions. The complex coordinate rotation method is used to extract resonance parameters. We have investigated the Borromean binding for such systems. The ground and excited state energies, resonance energy and width for the lowest two resonances are reported for different screening parameters along with the critical range for Borromean binding. 相似文献
20.
This paper presents a numerical study of an autoparametric system composed of two elements: a pendulum and an excited nonlinear oscillator. Owing to an inertial coupling between the two elements, different types of motion are possible, from periodic to chaotic. This study examines a linear induction of an energy harvester depending on the pendulum motion. The harvester consists of a cylindrical permanent magnet mounted on a rotor and of four windings fixed to the housing as a stator. When the pendulum is rotating or swinging, the converter is generating energy due to magnetic induction. In this paper, a method utilizing parametrical resonance for harvesting energy from low frequency vibrations is studied. The authors compare energy induced by different types of pendulum motion: swinging, rotation and chaotic dynamics. Additionally, voltage values for different parameters of excitation are estimated. 相似文献