The evaluation of integrals occurring in the theory of molecular structure. Parts I & II
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摘要: Part I : A new technique is developed for evaluating the integrals which occur in molecular theory. The method based on expansion of exponentials terms so-called £ functions. These involve modified Bessel In this part we list properties these functions needed two-centre integrals. table provided ’s and K used their tabulation. An account given certain some numerical examples are provided. II Methods described evaluation two-centre, one-electron Coulomb, overlap resonance integrals, two-electron Coulomb hybrid (Coulomb-exchange) penetration Formulae listed more than 180 distinct
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H.R.F. Carsten, N.W. McKerrow, XCIV. The tabulation of some Bessel functions Kv(v) and Kv′(x) of fractional order Philosophical Magazine Series 1. ,vol. 35, pp. 812- 818 ,(1944) , 10.1080/14786444408521455
N. Rosen, Calculation of Interaction between Atoms with s-Electrons Physical Review. ,vol. 38, pp. 255- 276 ,(1931) , 10.1103/PHYSREV.38.255
Robert G. Parr, Bryce L. Crawford, On Certain Integrals Useful in Molecular Orbital Calculations The Journal of Chemical Physics. ,vol. 16, pp. 1049- 1056 ,(1948) , 10.1063/1.1746722
W. H. Furry, J. H. Bartlett, The Beryllium Molecule Physical Review. ,vol. 39, pp. 210- 225 ,(1932) , 10.1103/PHYSREV.39.210
Arthur A. Frost, Jerry Braunstein, Warren Schwemer, Correlated molecular orbitals. Journal of the American Chemical Society. ,vol. 70, pp. 3292- 3295 ,(1948) , 10.1021/JA01190A025
R. S. Mulliken, C. A. Rieke, D. Orloff, H. Orloff, Formulas and Numerical Tables for Overlap Integrals The Journal of Chemical Physics. ,vol. 17, pp. 1248- 1267 ,(1949) , 10.1063/1.1747150
M. Goeppert‐Mayer, A. L. Sklar, Calculations of the Lower Excited Levels of Benzene The Journal of Chemical Physics. ,vol. 6, pp. 645- 652 ,(1938) , 10.1063/1.1750138
J. C. Slater, Atomic Shielding Constants Physical Review. ,vol. 36, pp. 57- 64 ,(1930) , 10.1103/PHYSREV.36.57
Hubert M. James, Albert Sprague Coolidge, The Ground State of the Hydrogen Molecule The Journal of Chemical Physics. ,vol. 1, pp. 825- 835 ,(1933) , 10.1063/1.1749252
A. L. Sklar, R. H. Lyddane, Antisymmetric Molecular Orbitals II. Calculation of Integrals Journal of Chemical Physics. ,vol. 7, pp. 374- 379 ,(1939) , 10.1063/1.1750450