CASSCF/CI calculations for first row transition metal hydrides: The TiH (4Φ), VH (5Δ), CrH (6Σ+), MnH (7Σ+), FeH (4,6Δ), and NiH (2Δ) states
作者： Stephen P. Walch , Charles W. Bauschlicher
DOI: 10.1063/1.445301
关键词:
摘要: By consideration of atomic coupling arguments and interaction 4s23dn 4s13dn+1 derived terms, the ground states transition metal hydrides are predicted to be TiH (4Φ), VH (5Δ), CrH (6Σ+), MnH (7Σ+), FeH (4Δ), CoH (3Φ), NiH (2Δ). All these systems have been studied by a CASSCF/CI(SD) procedure with exception CoH. The calculated parameters from potential curves in good agreement experimental values where known (no information exists for TiH VH). Inclusion correlation leads significantly better experiment particularly Re. These improvements related more balanced description correlated wave functions.
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(20)
J. A. Bearden, A. F. Burr, Atomic energy levels U. S. Atomic Energy Commission. ,(1965)
Paul S. Bagus, Henry F. Schaefer, 7Σ+ and 7Π states of manganese hydride The Journal of Chemical Physics. ,vol. 58, pp. 1844- 1848 ,(1973) , 10.1063/1.1679441
Paul S. Bagus, Cecilia Björkman, Electronic structure of transition-metal hydrides: NiH and PdH Physical Review A. ,vol. 23, pp. 461- 472 ,(1981) , 10.1103/PHYSREVA.23.461
George A. Henderson, G. Das, Arnold C. Wahl, Multiconfiguration studies of some low-lying bound states of VH Journal of Chemical Physics. ,vol. 63, pp. 2805- 2809 ,(1975) , 10.1063/1.431712
Stephen P. Walch, Charles W. Bauschlicher, On incorporation of atomic correlation in transition-metal molecular calculations: NiH Chemical Physics Letters. ,vol. 86, pp. 66- 70 ,(1982) , 10.1016/0009-2614(82)83118-7
Charles W. Bauschlicher, Stephen P. Walch, On the dn4s2–dn+14s1 separation for selected first row transition metal atoms Journal of Chemical Physics. ,vol. 74, pp. 5922- 5923 ,(1981) , 10.1063/1.440910
P. Jeffrey Hay, Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms Journal of Chemical Physics. ,vol. 66, pp. 4377- 4384 ,(1977) , 10.1063/1.433731
Beatrice H. Botch, Thom. H. Dunning, James F. Harrison, Valence correlation in the s2dn, sdn+1, and dn+2 states of the first‐row transition metal atoms Journal of Chemical Physics. ,vol. 75, pp. 3466- 3476 ,(1981) , 10.1063/1.442456
William A. Goddard, Stephen P. Walch, Anthony K. Rappé, Thomas H. Upton, Carl F. Melius, Methanation of CO over Ni catalyst: A theoretical study Journal of Vacuum Science and Technology. ,vol. 14, pp. 416- 418 ,(1977) , 10.1116/1.569246
Charles W. Bauschlicher, Stephen P. Walch, On the d bond in ScH Journal of Chemical Physics. ,vol. 76, pp. 4560- 4563 ,(1982) , 10.1063/1.443532