Evaluation of Multicenter nuclear Attraction Integrals by the Use of Translation Formula for Slater Type Orbitals

下载PDF

导出

摘要 By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integralsare represented in terms of two-center overlap and nuclear attraction integrals. The computing results for the formulapresented here has been tested under wide changes in molecular parameters and good convergence has been obtainedwith the prior literature.

作者 SedatGuemus TelhatOezdogan

机构地区 DepartmentofPhysics

出处《Communications in Theoretical Physics》 SCIE CAS CSCD 2003年第6期701-704,共4页 理论物理通讯（英文版）

关键词 Slater轨道转换规则核引力多通道积分量子化学计算 STOs 分子轨道迭代积分

分类号 O641.121 [理学—物理化学]

引文网络
相关文献

参考文献35

1T. Kato, Commun. Pure Appl. Math. 10 (1951) 151.
2S. Agmon, Lectures on Exponential Decay of Solutions of Second-Order Elliptic Equations: Bound on Eigenfunctions of N-Body Schroedinger Operators, Princeton University Press, Princeton, NJ (1982).
3J.F. Rico, R. Lopez, and G. Ramirez, J. Comp. Chem.9 (1988) 790.
4J.J. Fernandez, R. Lopez, and G. Ramirez,Int. J. Quant. Chem. 78 (2000) 137.
5J.F. Rico, R. Lopez,G. Ramirez, and C. Tablera, J. Chem. Phys. 101 (1994).9807.
6J.F. Rico, R. Lopez, A. Aguado, I. Ema, and G.Ramirez, J. Comp. Chem. 19 (1998) 1284.
7J.F. Rico,R. Lopez, G. Ramirez, and I. Ema, J. Mol. Struct.(Wheochem) 433 (1998) 7.
8J.F. Rico, J.J. Fernandez,I. Ema, R. Lopez, and G. Ramirez, Int. J. Quant. Chem.78 (2000) 83.
9M.P. Barnett, Int. J. Quant. Chem. 78 (2000) 464.
10A. Bouferguene and D. Rinaldi, Int. J. Quant. Chem. 30.(1994) 21.

1MAMEDOV,B.A..Calculation of Two-center Nuclear Attraction Integrals over Slater Type Orbitals in Molecular Coordinate System[J].Chinese Journal of Chemistry,2004,22(6):545-548.
2GüMü■, Sedat,ZSO■AN, Telhat.Hartree-Fock-Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n-STOs[J].Chinese Journal of Chemistry,2004,22(11):1262-1266.
3王振,李延欣,潘守甫.Slater函数的双中心交换积分[J].辽宁师范大学学报（自然科学版）,1996,19(1):23-27.
4MetinOrbay TellhatOezdogan.The symmetry Properties of Linear Combination Coefficients for Molecular Orbitals of Diatomic Molecules[J].Communications in Theoretical Physics,2003,39(6):697-700.
5DING Fu-Jiang,ZHANG Liang-Fu,LI Guang-Nian.A charge-conserving approximation——method for ab initio calculations[J].Acta Chimica Sinica English Edition,1989,7(4):311-316.
6Fend Shou XIAO (Department of Chemistry,Jilin University,Changchun 130023)Qin XIN Xie Xian GUO (National Laboratory for Catalysis,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023).CHARACTERIZATION OF COBALT SITES IN REDUCED Co-Mo/Al_2O_3 AND Ru-Co-Mo/Al_2O_3 CATALYSTS[J].Chinese Chemical Letters,1991,2(7):581-582.
7钟雪莲,刘霞,王洁梅.UPC^2法快速检测偶氮染料中二氨基甲苯同分异构体[J].中国纤检,2016(7):76-78. 被引量：1
8刘有成,党海山,孔素玲,刘佩琪,孙喜天.CIDNP EFFECT DURING THE FORMATION OF β-STYRYLMAGNESIUM BROMIDE[J].Chinese Science Bulletin,1987,32(3):167-170.
9杨俊升,黄多辉,曹启龙,李强,王立志,王藩侯.Crystallization of polymer chains induced by graphene: Molecular dynamics study[J].Chinese Physics B,2013,22(9):595-599.
10XU Jia-shao.Translation norms in the history of Chinese translation[J].US-China Foreign Language,2010,8(3):61-66.

Communications in Theoretical Physics

2003年第6期

浏览历史

内容加载中请稍等...

Evaluation of Multicenter nuclear Attraction Integrals by the Use of Translation Formula for Slater Type Orbitals

参考文献35

相关作者

相关机构

相关主题

浏览历史