Ab initiocalculations on hydrogen-bounded silicon clusters
作者： A. C. Kenton , M. W. Ribarsky
关键词:
摘要:
harvard.edu
sci-hub.se 参考文章(30)
J. A. Pople, R. K. Nesbet, Self‐Consistent Orbitals for Radicals The Journal of Chemical Physics. ,vol. 22, pp. 571- 572 ,(1954) , 10.1063/1.1740120
T. B. Grimley, Chemisorption Theory, Electronic Structure, and Reactivity of Metal Surfaces Electronic Structure and Reactivity of Metal Surfaces. pp. 113- 162 ,(1976) , 10.1007/978-1-4684-2796-7_5
C. Pisani, Approach to the embedding problem in chemisorption in a self-consistent-field-molecular-orbital formalism Physical Review B. ,vol. 17, pp. 3143- 3153 ,(1978) , 10.1103/PHYSREVB.17.3143
H. Bock, W. Ensslin, F. Feher, R. Freund, Photoelectron spectra and molecular properties. LI. Ionization potentials of silanes SinH2n+2 Journal of the American Chemical Society. ,vol. 98, pp. 668- 674 ,(1976) , 10.1021/JA00419A006
James R. Chelikowsky, Marvin L. Cohen, Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors Physical Review B. ,vol. 14, pp. 556- 582 ,(1976) , 10.1103/PHYSREVB.14.556
Hiroshi Taketa, Sigeru Huzinaga, Kiyosi O-ohata, Gaussian-Expansion Methods for Molecular Integrals Journal of the Physical Society of Japan. ,vol. 21, pp. 2313- 2324 ,(1966) , 10.1143/JPSJ.21.2313
John P. Walter, Marvin L. Cohen, Pseudopotential Calculations of Electronic Charge Densities in Seven Semiconductors Physical Review B. ,vol. 4, pp. 1877- 1892 ,(1971) , 10.1103/PHYSREVB.4.1877
R. F. Marshall, R. J. Blint, A. B. Kunz, Unrestricted-Hartree-Fock approach to cluster calculations: Application to lithium Physical Review B. ,vol. 13, pp. 3333- 3338 ,(1976) , 10.1103/PHYSREVB.13.3333
Luis R. Kahn, Paul Baybutt, Donald G. Truhlar, Ab initio effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons Journal of Chemical Physics. ,vol. 65, pp. 3826- 3853 ,(1976) , 10.1063/1.432900
L. A. Hemstreet, Electronic states of simple-transition-metal impurities in silicon Physical Review B. ,vol. 15, pp. 834- 839 ,(1977) , 10.1103/PHYSREVB.15.834