Abstract
For the core pseudopotential (CP) model constructed in terms of Bonifacic-Huzinaga nonlocal CP theory, parameters of the local component of CP are calculated for the second-and third-row elements. The resulting CP are associated with the Coulomb, exchange, and correlation potentials created by the nuclear charge and electron density of the core electrons. The electronic structure and potential energy surface are calculated for the hydrides of the second-row elements (LiH, CH4, NH3, H2O, HF); the calculations are performed by the nonempirical nonlocal CP method. The results of these calculations agree well with those of SCF MO LCAO ab initio calculations and with experimental data.
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References
V. Bonifacic and S. Huzinaga,J. Chem. Phys.,60, No. 7, 2779–2786 (1974).
I.I. Amelin and A. S. Meleshkin,“Using the core potential in quantum chemical calculations,” ONIITéKhIM dep. No. 1280-XII87, 11.11.87, Saransk.
A. S. Meleshkin, O. B. Tomilin, and I. I. Amelin,Zh. Fiz. Khim.,72, No. 3, 485–488 (1998).
I. I. Glembotskii and I. Yu. Petkyavichus,Lit. Fiz. Sb.,13, No. 1, 51–62 (1973).
J. C. Slater,The Self-Consistent Field for Molecules and Solids, McGraw-Hill, New York (1974).
Y. Sakai and S. Huzinaga,J. Chem. Phys.,76, No. 5, 2537–2551 (1982).
L. Pettersson, U. Wahlgren, and O. Groppen,ibid.,86, No. 4, 2176–2184 (1987).
S. Huzinaga, L. Seijo, Z. Barandiaran, and M. Klobukowski,ibid.,86, No. 4, 2132–2145 (1987).
J. Andzelm, E. Radzio, Z. Barandiaran, and L. Seijo,ibid.,83, No. 9, 4565–4572 (1985).
V. Luana and L. Pueyo,Int. J. Quant. Chem.,31, 975–988 (1987).
V. I. Baranovskii et al.,Methods of Calculating the Electronic Structure of Atoms and Molecules [in Russian], Leningrad University Press, Leningrad (1975).
Chemist’s Handbook [in Russian], Vol. 1, Goskhimizdat, Leningrad (1963).
L. V. Vilkov, V. S. Mastryukov, and N. I. Sadova,Determination of the Geometrical Structure of Free Molecules [in Russian], Khimiya, Leningrad (1978).
B. J. Rosenberg and I. Shavitt,J. Chem. Phys.,63, No. 5, 2162–2167 (1975).
T. Nguyen, P. N. Raychowdhury, and D. D. Shillady,J. Comp. Chem.,5, No. 6, 640–649 (1984).
G. M. Zhidomirov, A. A. Bagatur’yants, and I. A. Abronin,Applied Quantum Chemistry [in Russian], Khimiya, Moscow (1979).
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Meleshkin, A.S., Tomilin, O.B. & Amelin, I.I. Nonempirical parameters of the nonlocal core pseudopotential for the second and third row elements. J Struct Chem 40, 522–526 (1999). https://doi.org/10.1007/BF02700713
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DOI: https://doi.org/10.1007/BF02700713