MCSCI Calculations

The folder features six files, a two channel calculation (c2L80) and a seven channel calculation (c7L80). Each of these calculations were done at three geometries, (g1d1, g1d15, g1d2) which correspond to bond lengths (1.1, 1.15, and 1.2 Å).The matrix elements are in text files where each line contains one matrix element of the form:State, M_initial, M_target, DEAU, TKIN, L_ele, M_ele, Mu_dipole, Type, Element, ipmT, whereState - ion state labelM_initial - azimuthal quantum number of the initial neutral target stateM_target - azimuthal quantum number of the remaining ionic stateDEAU - ionization potential of the state in atomic unitsTKIN - asymptotic photoelectron momentum in atomic unitsL_ele - asymptotic orbital angular momentum of the photoelectronM_ele - azimuthal quantum number of the photoelectronMu_dipole - azimuthal quantum number of the dipole operatorType - 1 for the dipole length form and 2 for the dipole velocity formElement - Real and imaginary parts of the dipole matrix elementsipmT - for the sigma final total state with M_target+M_ele = 0, gives the +/- symmetry of the state. For other non-Sigma total states this variable is set to zero<br>In the program used to perform the calculations, the matrix elements are written as<br><br>In this form the azimuthal quantum numbers then satisfy:M_initial = Mu_dipole + M_target + M_eleThe photon energy in eV is given by(DEAU + (1/2)*TKIN*TKIN)*27.21161Note that the matrix elements are not necessarily ordered by energy so you should first sort by the asymptotic photoelectron kinetic energy.The amplitudes are partial-wave expanded in complex valued spherical harmonics as in Eq. (40) of Phys. Rev. A 25, 2572 (1982).本数据集文件夹包含六个文件，分别对应双通道计算（c2L80）与七通道计算（c7L80）。上述两类计算均基于三种几何构型完成，即g1d1、g1d15与g1d2，分别对应键长1.1、1.15及1.2埃（Å）。 矩阵元以文本文件形式存储，每行包含一个形如State, M_initial, M_target, DEAU, TKIN, L_ele, M_ele, Mu_dipole, Type, Element, ipmT的矩阵元，各字段含义如下： - State：离子态标签（ion state label） - M_initial：初始中性靶态的方位角量子数（azimuthal quantum number） - M_target：剩余离子态的方位角量子数 - DEAU：以原子单位（atomic units）表示的态电离势 - TKIN：以原子单位表示的渐近光电子动量 - L_ele：光电子的渐近轨道角动量 - M_ele：光电子的方位角量子数 - Mu_dipole：偶极算符的方位角量子数 - Type：取值为1时对应偶极长度形式（dipole length form），取值为2时对应偶极速度形式（dipole velocity form） - Element：偶极矩阵元的实部与虚部 - ipmT：当末态总态为Σ态且满足M_target + M_ele = 0时，该字段用于表征态的±对称性；对于其他非Σ总态，该变量设为0。 在本次计算所用的程序中，矩阵元采用如下形式书写： 在此形式下，方位角量子数满足关系：M_initial = Mu_dipole + M_target + M_ele。 光子能量（单位为电子伏特eV）可通过公式(DEAU + 0.5×TKIN²)×27.21161计算得到。 请注意，矩阵元未必按能量排序，因此需首先按渐近光电子动能进行排序。 波幅采用复值球谐函数进行分波展开，具体形式参见《物理评论A辑》（Phys. Rev. A）第25卷第2572页（1982年）中的公式(40)。