On the Computation of (2-2) Three-Center Slater-Type Orbital Integrals of l/r_(12) Using Fourier-Transform-Based Analytical Formulas

Danko Antolovic; Harris J.Silverstone

首页> 外文期刊>International Journal of Quantum Chemistry >On the Computation of (2-2) Three-Center Slater-Type Orbital Integrals of l/r_(12) Using Fourier-Transform-Based Analytical Formulas

【24h】

On the Computation of (2-2) Three-Center Slater-Type Orbital Integrals of l/r_(12) Using Fourier-Transform-Based Analytical Formulas

机译：基于傅立叶变换的解析公式计算l / r_（12）的（2-2）三中心斯拉特型轨道积分

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

We describe a computational scheme devised for using Fourier-transform-based analytic formulas for three-center integrals of r_(12)~(-1),wherein each electron is described by a two-center product of Slater-type orbitals.The asymptotic behavior of the auxiliary functions,which are related to modified spherical Bessel functions and to exponential integrals,is investigated,and recursive computational schemes are derived that are shown to be numerically stable for high summation indices and large internuclear distances.

机译：我们描述了一种基于r_（12）〜（-1）的三中心积分的基于傅里叶变换的解析公式而设计的计算方案，其中每个电子都由Slater型轨道的两中心乘积来描述。研究了与修正球形贝塞尔函数和指数积分有关的辅助函数的行为，并推导了对高求和指数和大核间距离在数值上稳定的递归计算方案。

著录项

来源
《International Journal of Quantum Chemistry》 |2004年第2期|共9页
作者
Danko Antolovic; Harris J.Silverstone;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类结构化学;
关键词
slater-type orbital integrals; exponential orbital integrals; multicenter integrals; three-center integrals;

机译：斯拉特型轨道积分;指数轨道积分;多中心积分;三中心积分;

相似文献

外文文献
中文文献
专利

1. On the Computation of (2-2) Three-Center Slater-Type Orbital Integrals of l/r_(12) Using Fourier-Transform-Based Analytical Formulas [J] . Danko Antolovic, Harris J.Silverstone International Journal of Quantum Chemistry . 2004,第2期

机译：基于傅立叶变换的解析公式计算l / r_（12）的（2-2）三中心斯拉特型轨道积分
2. Computation of molecular integrals over Slater-type orbitals. VIII. Calculation of overlap integrals with different screening parameters using series expansion formulas for Slater-type orbitals [J] . I.I.Guseinov, B.A.Mamedov, F.Oner, Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2001,第1a3期

机译：Slater型轨道上的分子积分的计算。八。使用Slater型轨道的级数展开公式计算具有不同筛选参数的重叠积分
3. Computation of molecular integrals over Slater-type orbitals. VII. Calculation of multielectron molecular integrals by single-center expansion method using different translation formulas [J] . I. I. Guseinov, B. A. Mamedov, A. M. Rzaeva Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2001,第1a3期

机译：Slater型轨道上的分子积分的计算。七。使用不同转换公式的单中心展开法计算多电子分子积分
4. Analytic evaluation for integrals of product Gaussians with different moments of distance operators (R_(C1)~-n)R_(D1)~(-m), R_(C1)~(-n)r_(12)~(-m) and r_(12)~(-n) r_(13)~(-m) with n, m=0,1,2), useful in Coulomb integrals for one, two and three-electron operators [C] . Sandor Kristyan International Conference of Numerical Analysis and Applied Mathematics . 2018

机译：不同时刻的产品高斯积分的分析评估（R_（C1）〜-n）r_（d1）〜（-m），r_（c1）〜（-n）r_（12）〜（-m） r_（12）〜（-n）r_（13）〜（-m）与n，m = 0,1,2），可用于一个，两个和三电子运算符的库仑积分
5. A Method for Achieving Analytic Formulas for Three Body Integrals Consisting of Powers and Exponentials in All Three Interparticle Hylleraas Coordinates. [D] . Keating, Chris M. 2015

机译：一种在所有三个粒子间的Hylleraas坐标中获得由幂和指数组成的三个体积分的解析公式的方法。
6. ANALYTICAL EVALUATION OF THREE- AND FOUR-CENTER INTEGRALS OF r12-1 WITH SLATER-TYPE ORBITALS [O] . Harris J. Silverstone 1967

机译：具有平板型轨道的r12-1的三和四中心积分的分析评价
7. ANALYTICAL EVALUATION OF THREE- AND FOUR-CENTER INTEGRALS OF r12-1 WITH SLATER-TYPE ORBITALS* [O] . Silverstone, Harris J. 1967

机译：具有平板型轨道的r12-1的三和四中心积分的分析评估*
8. Analytical evaluation of multicenter integrals of 1/r sub 12 with Slater-type atomics orbitals. 5 - Four-center integrals by Fourier-transform method [R] . Kay, K. G., Silverstone, H. J. 1969

机译：用slater型原子轨道分析1 / r sub 12的多中心积分。 5 - 傅里叶变换法的四中心积分

On the Computation of (2-2) Three-Center Slater-Type Orbital Integrals of l/r_(12) Using Fourier-Transform-Based Analytical Formulas

摘要

著录项

相似文献

相关主题

期刊订阅