Potential energy curves for the X1∑ g, B1△g and B''''1∑ g states of C2 using MRCI and approximate CI methods

The potential energy curves for the X1∑ g, B1△g and B′1∑ g states of C2 have been studied by using MRCI and approximate CI methods, and are benchmarked against the calculations of full configuration interaction (FCI). The results obtained by MRCI method agree with the FCI very well, and even are accurate enough to compare other approximate methods as benchmark, when the calculations of FCI are not feasible. The approximate CI methods mentioned in this paper are reliable for treating chemical problems.     

An analytic relation for the thickness of accretion flows

We take the vertical distribution of the radial and azimuthal velocities into account in spherical coordinates, and find that the analytic relation c _s0/ν _K Θ=[(γ−1)/2γ]^1/2 is valid for both geometrically thin and thick accretion flows, where c _s0 is the sound speed on the equatorial plane, ν _K is the Keplerian velocity, Θ is the half-opening angle of the flow, and γ is the adiabatic index.

     

多参考态二级微扰方法的改进

本文提出一个新的扩大模型空间的方案用于改进多参考态二级微扰理论(MRPT2)计算. 新方案保持了原方案中扩大模型空间之前的简单程序结构, 理论上完全可以避免势能面计算中入侵态的出现, 并在一系列比较计算中得到证实. 新MRPT2程序是研究分子激发态和电子光谱的有用工具.