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首页> 外文期刊>Computer physics communications >ASYMPT: a program for calculating asymptotics of hyperspherical potential curves and adiabatic potentials
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ASYMPT: a program for calculating asymptotics of hyperspherical potential curves and adiabatic potentials

机译：ASYMPT：用于计算超球形势曲线和绝热势的渐近性的程序

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摘要

A FORTRAN program is presented which calculates asymptotics of potential curves and adiabatic potentials with an accuracy of O(ρ~(-2)) in the framework of the hyperspherical adiabatic (HSA) approach. Here, ρ is the hyperradius. It is shown that matrix elements of the equivalent operator corresponding to the perturbation ρ~(-2) have a simple form in the basis of the Coulomb parabolic functions in the body-fixed frame and can be easily computed for high values of total orbital momentum and threshold number. The second-order corrections to the adiabatic curves are obtained as the eigenvalues of the corresponding secular equation. The eigenvectors computed are used to calculate the relevant corrections to matrix elements of potential coupling. The asymptotic potentials obtained can be used for the calculation of the energy levels and radial wave functions of two-electron systems in the adiabatic and coupled-channel approximations of the HSA approach and also in scattering calculations.
机译：提出了一种FORTRAN程序，该程序在超球形绝热（HSA）方法的框架内以O（ρ〜（-2））的精度计算势曲线和绝热势的渐近性。在此，ρ是超半径。结果表明，对应于摄动ρ〜（-2）的等价算符的矩阵元素在人体固定框架中的库仑抛物线函数基础上具有简单的形式，并且对于总轨道动量的高值可以轻松地进行计算。和阈值数。获得绝热曲线的二阶校正作为相应的长期方程的特征值。计算出的特征向量用于计算对潜在耦合矩阵元素的相关校正。所获得的渐近势能可用于在HSA方法的绝热和耦合通道近似中计算两个电子系统的能级和径向波函数，也可用于散射计算。

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