Calculations of two-center one-electron integrals

Y. Yakar

doi:10.1501/commua1-2_0000000029

EN

Calculations of two-center one-electron integrals

Abstract

Two-center kinetic energy and nuclear attraction integrals are defined in terms o f overlap integrals and incomplete gamma functions. A new analytical expression is obtained for nuclear attraction integral V(c> where the nuclear attraction operatör is not located at the same çenter with the basis functions. The recursive relations and generalized binomial coefficients are used for the evaluation of these integrals. Computer results are in good agreements with values given in the literatüre.

Keywords

References

Communications, Series A2-A3: Physical Sciences and Engineering

Details

Primary Language

English

Subjects

Engineering

Journal Section

Research Article

Authors

Y. Yakar This is me
Türkiye

Publication Date

January 1, 2005

Submission Date

January 1, 2005

Acceptance Date

-

Published in Issue

Year 2005 Volume: 49 Number: 01

DOI

https://doi.org/10.1501/commua1-2_0000000029

IZ

https://izlik.org/JA47LA35EB

Cite

RIS / Bibtex

APA

Yakar, Y. (2005). Calculations of two-center one-electron integrals. Communications Faculty of Sciences University of Ankara Series A2-A3 Physical Sciences and Engineering, 49(01). https://doi.org/10.1501/commua1-2_0000000029

AMA

1.Yakar Y. Calculations of two-center one-electron integrals. Commun.Fac.Sci.Univ.Ank.Series A2-A3: Phys.Sci. and Eng. 2005;49(01). doi:10.1501/commua1-2_0000000029

Chicago

Yakar, Y. 2005. “Calculations of Two-Center One-Electron Integrals”. Communications Faculty of Sciences University of Ankara Series A2-A3 Physical Sciences and Engineering 49 (01). https://doi.org/10.1501/commua1-2_0000000029.

EndNote

Yakar Y (January 1, 2005) Calculations of two-center one-electron integrals. Communications Faculty of Sciences University of Ankara Series A2-A3 Physical Sciences and Engineering 49 01

IEEE

[1]Y. Yakar, “Calculations of two-center one-electron integrals”, Commun.Fac.Sci.Univ.Ank.Series A2-A3: Phys.Sci. and Eng., vol. 49, no. 01, Jan. 2005, doi: 10.1501/commua1-2_0000000029.

ISNAD

Yakar, Y. “Calculations of Two-Center One-Electron Integrals”. Communications Faculty of Sciences University of Ankara Series A2-A3 Physical Sciences and Engineering 49/01 (January 1, 2005). https://doi.org/10.1501/commua1-2_0000000029.

JAMA

1.Yakar Y. Calculations of two-center one-electron integrals. Commun.Fac.Sci.Univ.Ank.Series A2-A3: Phys.Sci. and Eng. 2005;49. doi:10.1501/commua1-2_0000000029.

MLA

Yakar, Y. “Calculations of Two-Center One-Electron Integrals”. Communications Faculty of Sciences University of Ankara Series A2-A3 Physical Sciences and Engineering, vol. 49, no. 01, Jan. 2005, doi:10.1501/commua1-2_0000000029.

Vancouver

1.Y. Yakar. Calculations of two-center one-electron integrals. Commun.Fac.Sci.Univ.Ank.Series A2-A3: Phys.Sci. and Eng. 2005 Jan. 1;49(01). doi:10.1501/commua1-2_0000000029