采用从头计算的多参考组态CI方法(MRCI)和B原子Dunning s相关调和基函数含扩散基的大基组aug cc pVQZ对B+2分子的基态和低激发态的势能曲线进行计算。利用Huxley函数、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...采用从头计算的多参考组态CI方法(MRCI)和B原子Dunning s相关调和基函数含扩散基的大基组aug cc pVQZ对B+2分子的基态和低激发态的势能曲线进行计算。利用Huxley函数、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:Huxley函数比MS函数的拟合方差更小,能更好地再现分子中原子间相互作用。采用两种函数所得解析势能函数与从头计算势能曲线间的误差RMS均远小于化学精度4.184kJ/mol的要求,表明所得解析势能函数很好地再现了这些态中原子间的相互作用情况,可用于更广泛的研究。展开更多
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 th...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.展开更多
The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All o...The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.展开更多
We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods includi...We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures展开更多
We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m...We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.展开更多
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 entan...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.展开更多
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 stat...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.展开更多
文摘采用从头计算的多参考组态CI方法(MRCI)和B原子Dunning s相关调和基函数含扩散基的大基组aug cc pVQZ对B+2分子的基态和低激发态的势能曲线进行计算。利用Huxley函数、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:Huxley函数比MS函数的拟合方差更小,能更好地再现分子中原子间相互作用。采用两种函数所得解析势能函数与从头计算势能曲线间的误差RMS均远小于化学精度4.184kJ/mol的要求,表明所得解析势能函数很好地再现了这些态中原子间的相互作用情况,可用于更广泛的研究。
基金Project supported by the National Natural Science Foundation of China (Grant No 10774088)the Key Program of National Natural Science Foundation of China (Grant No 10534030)the Funds from Qufu Normal University, China (Grant No XJ0621)
文摘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.
文摘The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.
基金Supported by the 2014 Postdoctoral Sustentation Fund of Qingdao under Grant No 01020120517the Natural Science Foundation of Shandong Province under Grant No ZR2014AP001+1 种基金the National Natural Science Foundation of China under Grant No11447226the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents under Grant No 2015RCJJ015
文摘We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures
基金Supported by the National Natural Science Foundation of China under Grant No 11447148
文摘We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
基金Project supported by the National Science Foundation of China(Grant No10774088)the Key Program of National Science Foundation of China(Grant No10534030)the Funds from Qufu Normal University,China(Grant No XJ0621)
文摘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.
基金Project supported by the Natural Science Foundation of Shandong Province,China(Grant No.Y2008A16)the Specialized Research Fund for the Doctoral Program of Higher Education,China(Grant No.20103705110001)+1 种基金the University Experimental Technology Foundation of Shandong Province,China(Grant No.S04W138)the Natural Science Foundation of HezeUniversity of Shandong Province,China(Grants Nos.XY07WL01 and XY08WL03)
文摘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.
