A semi-analytic approximation for a single-particle continuum wavefunction

IF 17.7 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-05-09 DOI:10.1139/cjp-2023-0276
Robin Shakeshaft
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Abstract

A moderately simple approximation to the radial wavefunction of an unbound particle which carries arbitrary angular momentum l( l + 1) and which scatters from any physical potential, including one with a Coulomb tail, is presented. The approximate wavefunction has the form of a linear combination of short- and long-range analytical functions that satisfies the correct boundary conditions at both the origin and at large distances. The coefficients of the short-range functions are determined by solving a matrix equation whose elements are highly suited to numerical quadrature, and which are hardly more difficult to evaluate for l ≫ 1 than for l = 0. The coefficients of the long-range functions are determined by both the nature of the interaction at large distances and the cusp condition on the wavefunction at the origin. This wavefunction has been tested by application to pure Coulomb scattering and to electron scattering from hydrogen within the 1s–2s–2p close coupling framework.
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单粒子连续波函数的半解析近似值
本文介绍了一个非束缚粒子径向波函数的适度简单近似,该粒子携带任意角动量 l( l + 1),并从任何物理势(包括库仑尾)散射。近似波函数的形式是短程和长程分析函数的线性组合,在原点和大距离处都满足正确的边界条件。短程函数的系数是通过求解一个矩阵方程来确定的,该方程的元素非常适合数值二次方程,而且在 l ≫ 1 时的求值难度并不比 l = 0 时大。该波函数已通过应用于纯库仑散射和氢在 1s-2s-2p 紧密耦合框架内的电子散射进行了检验。
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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