ETO Multicenter Molecular Integrals (eBook, PDF)

Proceedings of the First International Conference held at Florida A&M University, Tallahassee, Florida, U.S.A., August 3-6, 1981
Redaktion: Weatherford, C. A.; Jones, H. W.

• Format: PDF

Produktbeschreibung

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 chemistry. Finally, we want to thank Ms. Sonja Richardson for the enthusiastic, diligent and competent preparation of a very difficult manuscript. Charles A. Weatherford Herbert W. Jones vii C. A. Weatherford and H. W. Jones (eds.), ETO Multicenter Molecular Inteffrals, vii.

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Produktdetails

• Verlag: Springer Netherlands
• Seitenzahl: 208
• Erscheinungstermin: 6. Dezember 2012
• Englisch
• ISBN-13: 9789400979215
• Artikelnr.: 44054942

Inhaltsangabe

Experience Using Spherical Harmonic Expansions To Evaluate Molecular Integrals.- On The Evaluation of ETO Molecular Integrals By Series Expansions Using Complete Function Sets.- Scaled Hydrogenic Sturmians As ETOs.- Multi-Center Integrals From The General Expansion Formula Developed Previously For Slater Orbitals.- The Philosophy And Strategy For STO Integral Evaluation Using The C-Matrix Algebraic Single-Center Expansion Method.- Expansion Of A Function About A Displaced Centre.- Recent Progress On Three-Center Integrals Using Fourier-Transform-Based Analytical Formulas.- Translation Of Angular Momentum Eigenfunctions Using Numerical Spherical Bessel Transforms.- Spherical-Harmonic Expansion Techniques For Multicenter Integrals Over STO'S. A Re-Examination For Vector Processing Computers.- One-Center Electron Repulsion Integrals For Slater and Gaussian Orbitals.- A Numerical Study On The Choice Of Basis Sets Used For Translating ETOs In Multi-Center LCAO Calculations.- Auxiliary Functions For STO Molecular Integrals: Si, Ci and Ei.- On Auxiliary Functions In Molecular Integrals.- Distribution Of Matrix Elements For Wavefunction Computations Of Large Molecular Systems.- Use Of The Neumann Expansion In Evaluation of Multicenter Electron-Repulsion Integrals For Slater-Type Orbitals.- Dispersion Energy From Atomic Form Factors.- Author Index.