Metal-metal bonding in Cr-Cr and Mo-Mo dimers: Another success of local spin-density theory
作者： B. Delley , A. J. Freeman , D. E. Ellis
DOI: 10.1103/PHYSREVLETT.50.488
关键词: Atomic physics 、 Physics 、 Generalized valence bond 、 Van der Waals surface 、 Yield (engineering) 、 Dissociation (chemistry) 、 Bond length 、 van der Waals force 、 Spin density 、 Van der Waals strain
摘要: Self-consistent local-spin-density total-energy calculations for ${\mathrm{Cr}}_{2}$ and ${\mathrm{Mo}}_{2}$ yield ${^{1}\ensuremath{\Sigma}_{\mathrm{g}}}^{+}$ ground states with dissociation energies equilibrium bond lengths in excellent agreement experiment---in marked contrast the results of a generalized-valence-bond-van der Waals approach, which used 26 512 determinants, previous local-density efforts. The present indicate reliability local spin-density theory very inhomogenous systems, when sufficient variational (and symmetry) freedom is included.
elsevier.com
sci-hub.se 参考文章(11)
P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas Physical Review. ,vol. 136, pp. 864- 871 ,(1964) , 10.1103/PHYSREV.136.B864
W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects Physical Review. ,vol. 140, pp. 1133- 1142 ,(1965) , 10.1103/PHYSREV.140.A1133
J. Harris, R. O. Jones, Density functional theory and molecular bonding. III. Iron‐series dimers Journal of Chemical Physics. ,vol. 70, pp. 830- 841 ,(1979) , 10.1063/1.437516
Marvin M. Goodgame, William A. Goddard, Nature of Mo-Mo and Cr-Cr Multiple Bonds: A Challenge for the Local-Density Approximation Physical Review Letters. ,vol. 48, pp. 135- 138 ,(1982) , 10.1103/PHYSREVLETT.48.135
B. Delley, D. E. Ellis, Efficient and accurate expansion methods for molecules in local density models Journal of Chemical Physics. ,vol. 76, pp. 1949- 1960 ,(1982) , 10.1063/1.443168
U von Barth, L Hedin, A local exchange-correlation potential for the spin polarized case. i Journal of Physics C: Solid State Physics. ,vol. 5, pp. 1629- 1642 ,(1972) , 10.1088/0022-3719/5/13/012
Ulf von Barth, Local-density theory of multiplet structure Physical Review A. ,vol. 20, pp. 1693- 1703 ,(1979) , 10.1103/PHYSREVA.20.1693
Tom Ziegler, Arvi Rauk, Evert J. Baerends, On the calculation of multiplet energies by the hartree-fock-slater method Theoretical Chemistry Accounts. ,vol. 43, pp. 261- 271 ,(1977) , 10.1007/BF00551551
Arthur Kant, Bernard Strauss, Dissociation Energy of Cr2 The Journal of Chemical Physics. ,vol. 45, pp. 3161- 3162 ,(1966) , 10.1063/1.1728082
Yu.M Efremov, A.N Samoilova, V.B Kozhukhovsky, L.V Gurvich, On the electronic spectrum of the Mo2 molecule observed after flash photolysis of Mo(CO)6 Journal of Molecular Spectroscopy. ,vol. 73, pp. 430- 440 ,(1978) , 10.1016/0022-2852(78)90109-1