Quantemol-N: an expert system for performing electron molecule collision calculations using the R-matrix method

被引：146

作者：

Tennyson, Jonathan ^{[1
]}

Brown, Daniel B. ^{[1
]}

Munro, James J. ^{[1
]}

Rozum, Iryna ^{[1
]}

Varambhia, Hemal N. ^{[1
]}

Vinci, Natalia ^{[1
]}

机构：

[1] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

RADICALS AND NON-EQUILIBRIUM PROCESSES IN LOW-TEMPERATURE PLASMAS | 2007年 / 86卷

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1088/1742-6596/86/1/012001

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The R-matrix method has been widely employed to ab initio calculations on a large variety of problems related to electron molecule scattering. The UK Molecular R-matrix Code, which are a synthesis between codes designed for quantum chemistry and electron atom scattering calculations, has proved particularly popular for these studies but is difficult for the non-specialist to use. The Quantemol-N software environment is designed for scientists with a minimal knowledge of scattering theory or quantum chemistry to use without the need of a complex and dedicated training. Their use is illustrated for low energy electron collisions with silane.

引用

页数：12

共 64 条

[1] STUDY OF ELECTRON-MOLECULE COLLISIONS VIA THE FINITE-ELEMENT METHOD AN R-MATRIX PROPAGATION TECHNIQUE - MODEL EXCHANGE [J].