Skip to main content
SpringerLink
Log in

Calculations in quantum chemistry

II. Computation of some two-center molecular integrals on a digital electronic computer

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Literature cited

  1. H. Preuss, Integraltafeln zur Quantenchemie. Springer Verlag, Bd. IV (1960); (b) ibid H. Preuss, Integraltafeln zur Quantenchemie. Springer Verlag, Bd. I (1956); (c) H. Preuss, Diplomarbeit, Universität Hamburg (1951).

  2. H. H. Hellman, Quantum Chemistry [Russian translation], ONTI, Moscow-Leningrad (1937).

    Google Scholar 

  3. H. Eyring, J. Wlater, and G. E. Kimball, Quantum Chemistry [Russian translation], IL, Moscow (1948).

    Google Scholar 

  4. R. S. Mulliken, C. A. Rieke, D. Orloff, and H. Orloff, J. Chem. Phys.,17, 12, 1248 (1949).

    Article  Google Scholar 

  5. C. C. J. Roothaan, J. Chem. Phys.,19, 12, 1445 (1951).

    Article  Google Scholar 

  6. P. Gombas, Many-Body Problem in Quantum Mechanics [Russian translation], IL, Moscow (1953).

    Google Scholar 

  7. H. Hartman, Theorie der Chemischen Bindung, Springer Verlag (1954).

  8. J. Miller, J. M. Gerhauser, and F. A. Matsen, Quantum Chemistry Integrals and Tables, Austin, University of Texas Press (1959).

    Google Scholar 

  9. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids [Russian translation], IL, Moscow (1961). Ch. 12.

    Google Scholar 

  10. C. Neuman, Theorie des Potentials, Teubner Verlag, Leipzig (1887).

    Google Scholar 

  11. M. Kotani, A. Amemiya, and T. Simose, Proc. Physico-Math. Soc. Japan, 3rd Ser.,20, Extra No. 1 (1938).

  12. E. Jahnke and F. Emde, Function Tables with Formulas and Curves [Russian translation] Gostekhteoretizdat, Moscow-Leningrad (1949).

    Google Scholar 

  13. Yu. A. Kruglyak and D. R. Whitman, Zh. strukt. khimii,3, No. 5, 569 (1962).

    Google Scholar 

  14. R. Gashpar, I. Tamashshi-Lentei, and Yu. A. Kruglyak, Zh. strukt. khimii,3, No. 3, 316 (1962). For corrections see Zh. strukt. khimii,3, No. 6, 768 (1962).

    Google Scholar 

  15. Yuri A. Kruglyak and Donald R. Whitman, Comm. Assoc. Comput. Machin.,5, 7, 388, 393 (1962).

    Google Scholar 

  16. Yu. A. Kruglyak and D. R. Whitman, Tables of Integrals of Quantum Chemistry, Volume I, Tables of Integrals\(A_n (1, \alpha ) = \int\limits_1^\infty {x^n e^{ - \alpha x} dx} andB_n (\alpha ) = \int\limits_{ - 1}^{ + 1} {x^n e^{ - \alpha x} dx_1 } \) [in Russian] Vychislitel'nyi Tsentr AN SSSR, Moscow (1963).

    Google Scholar 

  17. Yuri A. Kruglyak and Donald R. Whitman, Tables of Two-Center Molecular Integrals. Case Institute of Technology, Cleveland, Ohio (1961).

    Google Scholar 

  18. Yuri A. Kruglyak and Donald R. Whitman, Comm. Assoc. Comput. Machin.,5, 389, 393 (1962).

    Google Scholar 

  19. Yu. A. Kruglyak, Tr. khim. fak. i nauchno-issled. inst. khimii Khar'k. gos. univ.,19, 179 (1963).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Physical Chemistry, Khar'kov State University, Khar'kov, USSR

    Yu. A. Kruglyak & D. R. Whitman

  2. Case Institute of Technology, Cleveland, USA

    Yu. A. Kruglyak & D. R. Whitman

Authors
  1. Yu. A. Kruglyak
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. D. R. Whitman
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Translated from Zhurnal Strukturnoi Khimii, Vol. 4, No. 1, pp. 91–97, January–February, 1963

Rights and permissions

Reprints and permissions

About this article

Cite this article

Kruglyak, Y.A., Whitman, D.R. Calculations in quantum chemistry. J Struct Chem 4, 77–83 (1963). https://doi.org/10.1007/BF02237526

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF02237526

Keywords

Search

Navigation