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Titlebook: ETO Multicenter Molecular Integrals; Proceedings of the F Charles A. Weatherford,Herbert W. Jones Conference proceedings 1982 D. Reidel Pub

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書目名稱ETO Multicenter Molecular Integrals
副標(biāo)題Proceedings of the F
編輯Charles A. Weatherford,Herbert W. Jones
視頻videohttp://file.papertrans.cn/301/300529/300529.mp4
圖書封面Titlebook: ETO Multicenter Molecular Integrals; Proceedings of the F Charles A. Weatherford,Herbert W. Jones Conference proceedings 1982 D. Reidel Pub
描述The First International Conference on ETO Multicenter Molecular Integrals was held August 3-6, 1981, on the Florida A&M university campus in Tallahassee, Florida, USA. Thirty four scientists from eight countries assembled in Tallahassee under the sponsorship of the Institute for Molecular Computations and the Physics Department at Florida A&M. Financial support is gratefully acknowledged from the National Science Foundation, U.S. Army Research Office (Durham), Office of Naval Research, the National Aeronautics and Space Admini- stration (NASA), and Florida A&M University. In particular, the editors would like to thank Dr. Joe Majowicz and Dr. David Squire of the U.S. Army, and Dr. Aaron Temkin of NASA for their support and encouragement. We would also like to acknowledge the Atlanta University Resource Center for Science and Engineering for financial support in the pre- paration of the manuscript. Also, of course, we sincerely appreciate the participation of the attendees and especially the contributors to this work. As a result of their presentations, the conference was a very intense and fertile forum for the exchange of ideas on a very important and historic problem of quantum c
出版日期Conference proceedings 1982
關(guān)鍵詞Atom; Pet; algebra; chemistry; dispersion; distribution; electron; energy; hydrogen; philosophy; physics; quant
版次1
doihttps://doi.org/10.1007/978-94-009-7921-5
isbn_softcover978-94-009-7923-9
isbn_ebook978-94-009-7921-5
copyrightD. Reidel Publishing Company, Dordrecht, Holland 1982
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Multi-Center Integrals from the General Expansion Formula Developed Previously for Slater Orbitals,sions for the two-center hybrid, Coulomb and exchange integrals and two-and three-center hyperfine interaction matrix elements have been presented. The derived hybrid and Coulomb integrals and two-center hyperfine interaction matrix elements have been obtained in closed forms. The importance of the
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One-Center Electron Repulsion Integrals for Slater and Gaussian Orbitals,las can be put in a number of algebraic forms. While making some modifications in an atomic self-consistent-field program., I derived integral formulas in an improved form which I had not seen elsewhere.
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A Numerical Study on the Choice of Basis Sets Used for Translating ETOs in Multi-Center LCAO Calcul bound-state as well as in scattering calculation because they exhibit the proper long and short range behavior to satisfy boundary conditions. However, calculations based on ETOs have proven to be rather difficult and time comsuming in comparison to other methods such as the one involving Gaussian-
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