The thermal decoherence of harmonic oscillators is investigated here.The quantum system presented here is a one-dimensional oscillator with angular frequency,which is surrounded by a thermal bath of environmental osci...The thermal decoherence of harmonic oscillators is investigated here.The quantum system presented here is a one-dimensional oscillator with angular frequency,which is surrounded by a thermal bath of environmental oscillators.There are various environmental oscillators with different angular frequency(below an ultraviolet cutoff).At the beginning,the quantum system is a pure state and the environmental oscillators are in thermodynamic equilibrium with temperature.After a period,the system-environment interactions inspire significant decoherence of the quantum state.Such decoherence is displayed by explicit calculations of the purity and von Neumann entropy of the quantum system.It is worth noting that the decoherence could be significant even in the weak coupling and low temperature case due to the large amount of environmental degrees of freedom.Since the decoherence process is inspired between the quantum system and an ordinary thermal environment here,the thermal decoherence result is quite general.展开更多
Density functional method (B3p86) was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicat...Density functional method (B3p86) was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons.In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm^-1, respectively. Its force constants f2, f3 and f4 are 1.4115×1^02 a J/nm^2, -37.1751×103^aJ/nm^3 and 98.7596× 10^4 a J/nm^4, respectively. The other spectroscopic parameters ωexe, Be and αe for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963× 10^-4 cm^-1, respectively.展开更多
通过对比分析煤分子5大结构模型特征,结合煤样红外光谱实验数据及van der Waals力作用半径,构建了煤大分子骨架模型以及煤对CH4吸附的量子动力学模型;采用量子化学Hartree-Fock方法,在6-311G基组上对煤分子及甲烷分子结构进行了优化,通...通过对比分析煤分子5大结构模型特征,结合煤样红外光谱实验数据及van der Waals力作用半径,构建了煤大分子骨架模型以及煤对CH4吸附的量子动力学模型;采用量子化学Hartree-Fock方法,在6-311G基组上对煤分子及甲烷分子结构进行了优化,通过煤大分子骨架模型的Mulliken atomic charges分析,由煤分子电负性最大的原子为吸附中心,并在不同的吸附距离下对吸附模型进行优化,得到了吸附平衡态的几何构型以及吸附能与吸附距离的关系.展开更多
文摘The thermal decoherence of harmonic oscillators is investigated here.The quantum system presented here is a one-dimensional oscillator with angular frequency,which is surrounded by a thermal bath of environmental oscillators.There are various environmental oscillators with different angular frequency(below an ultraviolet cutoff).At the beginning,the quantum system is a pure state and the environmental oscillators are in thermodynamic equilibrium with temperature.After a period,the system-environment interactions inspire significant decoherence of the quantum state.Such decoherence is displayed by explicit calculations of the purity and von Neumann entropy of the quantum system.It is worth noting that the decoherence could be significant even in the weak coupling and low temperature case due to the large amount of environmental degrees of freedom.Since the decoherence process is inspired between the quantum system and an ordinary thermal environment here,the thermal decoherence result is quite general.
基金This work was supported by the National Natural Science Foundation of China (No. 10574096) the Research Fund for the Doctoral Program of High Education (No. 20050610010).
文摘Density functional method (B3p86) was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons.In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm^-1, respectively. Its force constants f2, f3 and f4 are 1.4115×1^02 a J/nm^2, -37.1751×103^aJ/nm^3 and 98.7596× 10^4 a J/nm^4, respectively. The other spectroscopic parameters ωexe, Be and αe for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963× 10^-4 cm^-1, respectively.
文摘通过对比分析煤分子5大结构模型特征,结合煤样红外光谱实验数据及van der Waals力作用半径,构建了煤大分子骨架模型以及煤对CH4吸附的量子动力学模型;采用量子化学Hartree-Fock方法,在6-311G基组上对煤分子及甲烷分子结构进行了优化,通过煤大分子骨架模型的Mulliken atomic charges分析,由煤分子电负性最大的原子为吸附中心,并在不同的吸附距离下对吸附模型进行优化,得到了吸附平衡态的几何构型以及吸附能与吸附距离的关系.
基金National Natural Science Foundation of China(1140425711405127)Science and Technology Department of Shaanxi Province Natural Science Foundation(2015JM1027)