February 10, 2018

Advances in quantum chemistry. / Volume 3 by Per-Olov (Editor); Lowdin PDF

By Per-Olov (Editor); Lowdin

ISBN-10: 0120348039

ISBN-13: 9780120348039

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We therefore have : w= H, 1 = 2zs + 2Ip + 2rpx+ 21py+ 2zp, +Jss + Js*s* + J p x p x + Jpypy + Jpzpz + 2(2Jss*- Kss*)+ 2(2Jspx- Ksp,) + 2(2Jspy- Kspy) + 2(2Jspz - Kp,)+ 2(2Js*px- Ks*px)+ 2(2Js*py- Ks*py) + 2(2Js*pz- Ks'p,) + 2(2Jpxpy- Kpxpy)+ 2(2Jp p - K p x p ) + 2(2Jpypz- K p p ). X I Y Z Each of the one-electron integrals, Ii, is composed of three parts, a kinetic energy term : s a nitrogen-electron potential energy term : ZiN = [:I $i*(1) - - 4i(l) dt, and a proton-electron potential energy term : 31 Single-Center Molecular Wave Functions Evaluation of ZiT and Zr is straightforward and leads to the expressions: and ZiT = C i 2 [ni + Zi(Zi + 1)]/[2ni(2ni- I)] ZiN = -7Ci/ni.

Chem. Phys. 38, 550. TILFORD, S. , VANDERSLICE, J. , and WILKINSON, P. G. (1965). Can. J. Phys. 43,450. WAHL,A. C. (1964). J . Chem. Phys. 41, 2600. WAHL,A. , CADE,P. , and ROOTHAAN, C. C. J. (1964). J. Chem. Phys. 41,2578. , GOLD,L. , and KLEMPERER, W. (1962). J . Chem. Phys. 37,2149. YOSHIMINE, M. (1964). J . Chem. Phys. 40,2970. Single-Center Molecular Wave Functions DAVID M. BISHOP University of Ottawa and National Research Council Ottawa, Canada I. Introduction . . 11. Method of Calculation 111.

A. (1961). Mot. Phys. 4, 353. ALLEN,L. , and KARO,A. M. (1960). Rev. Mod. Phys. 32,275. BERG,R. U(1960). , J. Chem. Phys. 32, 1082. BOYS,S. F. (1950a). Proc. Roy. MOO, 542. BOYS,S. F. (1950b). Proc. Roy. A201, 125. BROWNE, J. , and MATSEN, F. A. (1964). Phys. Rev. 135, A1227. CADE,P. , SALES,K. , and WAHL,A. C. (1966). J . Chem. Phys. 44, 1973. CARLSON, K. , and MOSER,C. M. (1963). J. Phys. Chem. 67,2644. CARLSON, K. , and NESBET,R. K. (1964). J . Chem. Phys. 41, 1051. CLEMENTI, E. (1962). J . Chem.

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