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Analytic evaluation of two-center molecular integralsBy using the Fourier-transform technique, the explicit expressions for the one-electron - two-center overlap integrals of Slater-type atomic orbitals up to 3d are derived. The final expressions are analytic, simple, and independent of local coordinates. Furthermore, they do not contain the nonclosed-form of exponential integrals which were presented in expressions given in earlier work. It is shown that the two-electron - two-center Coulomb integrals, as well as the hybrid integrals, can simply be expressed in terms of these integrals. The numerical instability arising from the situation in which the exponents of the two orbitals are almost equal is discussed, and a solution for this problem based on a Taylor-series expansion of the integral is suggested.
Document ID
19870031879
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Tai, H.
(NASA Langley Research Center Hampton, VA, United States)
Date Acquired
August 13, 2013
Publication Date
June 1, 1986
Publication Information
Publication: Physical Review A - General Physics, 3rd Series
Volume: 33
ISSN: 0556-2791
Subject Category
Atomic And Molecular Physics
Accession Number
87A19153
Distribution Limits
Public
Copyright
Other

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