HSTERM - A PROGRAM TO CALCULATE POTENTIAL CURVES AND RADIAL MATRIX-ELEMENTS FOR 2-ELECTRON SYSTEMS WITHIN THE HYPERSPHERICAL ADIABATIC APPROACH

被引:9
作者
ABRASHKEVICH, AG
ABRASHKEVICH, DG
SHAPIRO, M
机构
[1] Department of Chemical Physics, The Weizmann Institute of Science
关键词
ATOMIC PHYSICS; 2-ELECTRON SYSTEMS; HYPERSPHERICAL COORDINATES; SCHRODINGER EQUATION; HYPERSPHERICAL ADIABATIC REPRESENTATION; DIABATIC-BY-SECTOR APPROACH; POTENTIAL CURVES; DIPOLE TRANSITION AMPLITUDES; FINITE ELEMENT METHOD; HIGH-ORDER ACCURACY APPROXIMATIONS; EIGENSOLUTIONS; ORDINARY DIFFERENTIAL EQUATIONS;
D O I
10.1016/0010-4655(95)00084-S
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
A FORTRAN 77 program is presented which calculates potential curves and matrix elements of radial coupling for two-electron systems using the hyperspherical coordinate method. The adiabatic and diabatic-by-sector close-coupling approaches are considered, The program calculates also the overlap matrices on borders of all sectors which are necessary for integration of close-coupling hyperradial equations within the sector-diabatic approach. It performs also the computation of the angular part of dipole amplitudes (in the length and acceleration forms) for dipole transitions between two given atomic states. The convergence and accuracy of the computational scheme elaborated are studied in details. Radial matrix elements computed by the HSTERM program can be used for the solution of the bound state and scattering problems for two-electron systems in both the adiabatic and diabatic-by-sector close-coupling approaches.
引用
收藏
页码:311 / 339
页数:29
相关论文
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