Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction...Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction(VCI). Based on an iterative algorithm, the surfaces(SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional and two-dimensional PESs are calculated after reaching a convergence threshold, finally the smooth image of the potential energy surface is fitted. The PESs accurately account for the interaction between the different modes, with the mode q_(6) symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF_(3)^(+) are calculated, which generate the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared spectra.Modal antisymmetric stretching ν_(5) and symmetric stretching ν_(6) exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory.展开更多
在量子态的隐形传送中,如果要对一个任意N粒子态实现隐形传送,发送者A lice和接受者Bob之间须建立一个非局域的2N个纠缠粒子作为量子通道,发送者对需传送的N粒子量子态与属于自己的纠缠对中的粒子分别进行N次B e ll基测量,则将有22N个...在量子态的隐形传送中,如果要对一个任意N粒子态实现隐形传送,发送者A lice和接受者Bob之间须建立一个非局域的2N个纠缠粒子作为量子通道,发送者对需传送的N粒子量子态与属于自己的纠缠对中的粒子分别进行N次B e ll基测量,则将有22N个塌陷态,即有22N个变换算符,本文推导出变换算符的计算公式,并给出这22N个变换算符之间的关系,从而使接受者对自己拥有的粒子进行相应的变换大为简便,进一步由变换算符性质分析量子隐形传送的必要条件及成功几率。展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos.52002318 and 22103061)。
文摘Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction(VCI). Based on an iterative algorithm, the surfaces(SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional and two-dimensional PESs are calculated after reaching a convergence threshold, finally the smooth image of the potential energy surface is fitted. The PESs accurately account for the interaction between the different modes, with the mode q_(6) symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF_(3)^(+) are calculated, which generate the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared spectra.Modal antisymmetric stretching ν_(5) and symmetric stretching ν_(6) exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory.
文摘在量子态的隐形传送中,如果要对一个任意N粒子态实现隐形传送,发送者A lice和接受者Bob之间须建立一个非局域的2N个纠缠粒子作为量子通道,发送者对需传送的N粒子量子态与属于自己的纠缠对中的粒子分别进行N次B e ll基测量,则将有22N个塌陷态,即有22N个变换算符,本文推导出变换算符的计算公式,并给出这22N个变换算符之间的关系,从而使接受者对自己拥有的粒子进行相应的变换大为简便,进一步由变换算符性质分析量子隐形传送的必要条件及成功几率。
