The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relations...The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relationship（QSAR） of this kind of complexes is still not clear mainly due to the difficulties to obtain their geometric molecular structures through laboratory experiments. An alternative solution is the quantum chemistry calculation in which the comformational population shall be determined. In this study, ten conformers of the title complex were obtained with the function of molecular dynamics conformational search in Gabedit 2.4.8, and their geometry optimization and thermodynamics calculation were made with a Sparkle/PM7 approach in MOPAC 2012. Their Gibbs free energies at 1 atm. and 298.15 K were calculated. Population of the conformers was further calculated out according to the theory of Boltzmann distribution, indicating that one of the ten conformers has a dominant population of 77.13%.展开更多
Fine control of the dynamics of a quantum system is the key element to perform quantum information processing and coherent manipulations for atomic and molecular systems. We propose a control protocol using a tangentp...Fine control of the dynamics of a quantum system is the key element to perform quantum information processing and coherent manipulations for atomic and molecular systems. We propose a control protocol using a tangentpulse driven model and demonstrate that it indicates a desirable design, i.e., of being both fast and accurate for population transfer. As opposed to other existing strategies, a remarkable character of the present scheme is that high velocity of the nonadiabatic evolution itself not only will not lead to unwanted transitions but also can suppress the error caused by the truncation of the driving pulse.展开更多
The fractional shortcut to adiabaticity(f-STA)for the production of quantum superposition states is proposed firstly via a three-level system with aΛ-type linkage pattern and a four-level system with a tripod structu...The fractional shortcut to adiabaticity(f-STA)for the production of quantum superposition states is proposed firstly via a three-level system with aΛ-type linkage pattern and a four-level system with a tripod structure.The fast and robust production of the coherent superposition states is studied by comparing the populations for the f-STA and the fractional stimulated Raman adiabatic passage(f-STIRAP).The states with equal proportions can be produced by fixing the controllable parameters of the driving pulses at the final moment of the whole process.The effects of the pulse intensity and the time delay of the pulses on the production process are discussed by monitoring the populations on all of the quantum states.In particular,the spontaneous emission arising from the intermediate state is investigated by the quantum master equation.The result reveals that the f-STA exhibits superior advantages over the f-STIRAP in producing the superposition states.展开更多
A population inversion study of GaAs/AlxGa1-xAs three-quantum-well quantum cascade structures is presented. We derive the population inversion condition （PIC） of the active region （AR） and discuss the PICs on diff...A population inversion study of GaAs/AlxGa1-xAs three-quantum-well quantum cascade structures is presented. We derive the population inversion condition （PIC） of the active region （AR） and discuss the PICs on different structures by changing structural parameters such as the widths of quantum wells or barriers in the AR. For some instances, the PIC can be simplified and is proportional to the spontaneous emission lifetime between the second and the first excited states, whereas some other instances imply that the PIC is proportional to the state lifetime of the second excited state.展开更多
基金supported by the National Natural Science Foundation of China(No.21476119)
文摘The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relationship（QSAR） of this kind of complexes is still not clear mainly due to the difficulties to obtain their geometric molecular structures through laboratory experiments. An alternative solution is the quantum chemistry calculation in which the comformational population shall be determined. In this study, ten conformers of the title complex were obtained with the function of molecular dynamics conformational search in Gabedit 2.4.8, and their geometry optimization and thermodynamics calculation were made with a Sparkle/PM7 approach in MOPAC 2012. Their Gibbs free energies at 1 atm. and 298.15 K were calculated. Population of the conformers was further calculated out according to the theory of Boltzmann distribution, indicating that one of the ten conformers has a dominant population of 77.13%.
文摘Fine control of the dynamics of a quantum system is the key element to perform quantum information processing and coherent manipulations for atomic and molecular systems. We propose a control protocol using a tangentpulse driven model and demonstrate that it indicates a desirable design, i.e., of being both fast and accurate for population transfer. As opposed to other existing strategies, a remarkable character of the present scheme is that high velocity of the nonadiabatic evolution itself not only will not lead to unwanted transitions but also can suppress the error caused by the truncation of the driving pulse.
基金supported by the NSF of China(Grant No.11405100)the Natural Science Basic Research Program in Shaanxi Province of China(Grant Nos.2020JM-507 and 2019JM-332)。
文摘The fractional shortcut to adiabaticity(f-STA)for the production of quantum superposition states is proposed firstly via a three-level system with aΛ-type linkage pattern and a four-level system with a tripod structure.The fast and robust production of the coherent superposition states is studied by comparing the populations for the f-STA and the fractional stimulated Raman adiabatic passage(f-STIRAP).The states with equal proportions can be produced by fixing the controllable parameters of the driving pulses at the final moment of the whole process.The effects of the pulse intensity and the time delay of the pulses on the production process are discussed by monitoring the populations on all of the quantum states.In particular,the spontaneous emission arising from the intermediate state is investigated by the quantum master equation.The result reveals that the f-STA exhibits superior advantages over the f-STIRAP in producing the superposition states.
基金supported by the National Natural Science Foundation of China(No.60976070)the Special Funds of China Academy of Engineering Physics(No.909)
文摘A population inversion study of GaAs/AlxGa1-xAs three-quantum-well quantum cascade structures is presented. We derive the population inversion condition （PIC） of the active region （AR） and discuss the PICs on different structures by changing structural parameters such as the widths of quantum wells or barriers in the AR. For some instances, the PIC can be simplified and is proportional to the spontaneous emission lifetime between the second and the first excited states, whereas some other instances imply that the PIC is proportional to the state lifetime of the second excited state.
