ETO Multicenter Molecular Integrals: Proceedings of the First International Conference held at Florida A&M University, Tallahassee, Florida, U.S.A., August 3–6, 1981
Editat de C.A. Weatherford, H. W. Jonesen Limba Engleză Paperback – 9 feb 2012
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Specificații
ISBN-13: 9789400979239
ISBN-10: 9400979231
Pagini: 208
Ilustrații: 208 p.
Dimensiuni: 170 x 244 x 11 mm
Greutate: 0.34 kg
Ediția:Softcover reprint of the original 1st ed. 1982
Editura: SPRINGER NETHERLANDS
Colecția Springer
Locul publicării:Dordrecht, Netherlands
ISBN-10: 9400979231
Pagini: 208
Ilustrații: 208 p.
Dimensiuni: 170 x 244 x 11 mm
Greutate: 0.34 kg
Ediția:Softcover reprint of the original 1st ed. 1982
Editura: SPRINGER NETHERLANDS
Colecția Springer
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
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.