本文利用从头算方法首次计算得到Kr原子与CS分子在“冻结核”近似下的相互作用离散势能点,并拟合得到二维势能面.该体系在R=7.76 a 0,θ=111.4°处存在一个近T型的全域极小值,势能值为-178.54 cm^-1,整个势能面表现较强的各向异性....本文利用从头算方法首次计算得到Kr原子与CS分子在“冻结核”近似下的相互作用离散势能点,并拟合得到二维势能面.该体系在R=7.76 a 0,θ=111.4°处存在一个近T型的全域极小值,势能值为-178.54 cm^-1,整个势能面表现较强的各向异性.在该势能面基础上数值求解体系的薛定谔方程,计算得到体系J≤15的束缚态能级及微波谱跃迁频率.展开更多
Considering that the equilateral triangle structure of H3- cluster can be formed from the interaction of H- with two hydrogen atoms, a modified arrangement channel quantum mechanics method has been used to calculate t...Considering that the equilateral triangle structure of H3- cluster can be formed from the interaction of H- with two hydrogen atoms, a modified arrangement channel quantum mechanics method has been used to calculate the total energy curve for this structure. The result shows that the curve has a minimal energy -1.6672 a.u. at an internuclear distance of 1.77a0, so its dissociation energy (binding energy) is D(H- + H+ H) = 0.1395 a.u. This means that the cluster H3- may be formed in an equilateral triangle structure with a bond length of 1.77a0.展开更多
Within a Pekeris-type approximation to the centrifugal term, we examine the approximately analytical scattering state solutions of the l-wave Schrdinger equation with the modified Rosen–Morse potential. The calculati...Within a Pekeris-type approximation to the centrifugal term, we examine the approximately analytical scattering state solutions of the l-wave Schrdinger equation with the modified Rosen–Morse potential. The calculation formula of phase shifts is derived, and the corresponding bound state energy levels are also obtained from the poles of the scattering amplitude.展开更多
文摘本文利用从头算方法首次计算得到Kr原子与CS分子在“冻结核”近似下的相互作用离散势能点,并拟合得到二维势能面.该体系在R=7.76 a 0,θ=111.4°处存在一个近T型的全域极小值,势能值为-178.54 cm^-1,整个势能面表现较强的各向异性.在该势能面基础上数值求解体系的薛定谔方程,计算得到体系J≤15的束缚态能级及微波谱跃迁频率.
文摘Considering that the equilateral triangle structure of H3- cluster can be formed from the interaction of H- with two hydrogen atoms, a modified arrangement channel quantum mechanics method has been used to calculate the total energy curve for this structure. The result shows that the curve has a minimal energy -1.6672 a.u. at an internuclear distance of 1.77a0, so its dissociation energy (binding energy) is D(H- + H+ H) = 0.1395 a.u. This means that the cluster H3- may be formed in an equilateral triangle structure with a bond length of 1.77a0.
基金Supported by the National Natural Science Foundation of China under Grant No.11405128Natural Science Basic Research Plan in Shaanxi Province of China under Grant No.15JK2093
文摘Within a Pekeris-type approximation to the centrifugal term, we examine the approximately analytical scattering state solutions of the l-wave Schrdinger equation with the modified Rosen–Morse potential. The calculation formula of phase shifts is derived, and the corresponding bound state energy levels are also obtained from the poles of the scattering amplitude.
