عنوان

ETO Multicenter Molecular Integrals :

شابک

9400979215

شابک

9400979231

شابک

9789400979215

شابک

9789400979239

شماره

b593913

عنوان اصلي

ETO Multicenter Molecular Integrals :

نام عام مواد

[Book]

ساير اطلاعات عنواني

Proceedings of the First International Conference held at Florida A & M University, Tallahassee, Florida, U.S.A., August 3-6, 1981

نام نخستين پديدآور

edited by Charles A. Weatherford, Herbert W. Jones.

محل نشرو پخش و غیره

Dordrecht

نام ناشر، پخش کننده و غيره

Springer Netherlands

تاریخ نشرو بخش و غیره

1982

نام خاص و کميت اثر

(208 pages)

متن يادداشت

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.

متن يادداشت

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 AdminiƯ 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 preƯ 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.

عنوان اصلي به زبان ديگر

Proceedings of the 1st International Conference, held at Florida A & M University, Tallahassee, Florida, USA, August 3-6, 1981

موضوع مستند نشده

Chemistry.

موضوع مستند نشده

Physical organic chemistry.

شماره رده

نشانه اثر

مستند نام اشخاص تاييد نشده

edited by Charles A. Weatherford, Herbert W. Jones.

مستند نام اشخاص تاييد نشده

Charles A Weatherford

مستند نام اشخاص تاييد نشده

Herbert W Jones

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y