Theoretical studies of the first- and second-row transition-metal methyls and their positive ions
作者： Charles W. Bauschlicher , Stephen R. Langhoff , Harry Partridge , Leslie A. Barnes
DOI: 10.1063/1.456998
关键词:
摘要: … correlate both the metal-carbon bond and the metal d electrons with one I … valence electrons on the CH3 (ie, all but the C Is-like elec… The geometries presented in this work are in general …
scitation.org
harvard.edu
jaxa.jp
aip.org参考文章(39)
J. A. Connor, Thermochemical studies of organo-transition metal carbonyls and related compounds Springer Berlin Heidelberg. pp. 71- 110 ,(1977) , 10.1007/BFB0047779
Trygve Helgaker, Poul Jørgensen, Analytical Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory Advances in Quantum Chemistry. ,vol. 19, pp. 183- 245 ,(1988) , 10.1016/S0065-3276(08)60616-4
Gerhard Herzberg, Klaus-Peter Huber, Constants of diatomic molecules ,(1979)
J. Bruce Schilling, William A. Goddard, J. L. Beauchamp, Theoretical studies of transition-metal hydrides. 3. SrH+ through CdH+ Journal of the American Chemical Society. ,vol. 109, pp. 5565- 5573 ,(1987) , 10.1021/JA00253A001
Amy E. Stevens, C. S. Feigerle, W. C. Lineberger, Laser photoelectron spectroscopy of MnH− and FeH−: Electronic structures of the metal hydrides, identification of a low‐spin excited state of MnH, and evidence for a low‐spin ground state of FeH Journal of Chemical Physics. ,vol. 78, pp. 5420- 5431 ,(1983) , 10.1063/1.445470
P. Jeffrey Hay, Willard R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Journal of Chemical Physics. ,vol. 82, pp. 299- 310 ,(1985) , 10.1063/1.448975
Stuart P. Beaton, K. M. Evenson, Thomas Nelis, John M. Brown, Detection of the free radicals FeH, CoH, and NiH by far infrared laser magnetic resonance The Journal of Chemical Physics. ,vol. 89, pp. 4446- 4448 ,(1988) , 10.1063/1.454781
Stephen R. Langhoff, Lars G. M. Pettersson, Charles W. Bauschlicher, Harry Partridge, Theoretical spectroscopic parameters for the low‐lying states of the second‐row transition metal hydrides The Journal of Chemical Physics. ,vol. 86, pp. 268- 278 ,(1987) , 10.1063/1.452617
Josef Schüle, Per Siegbahn, Ulf Wahlgren, A theoretical study of methyl chemisorption on Ni(111) The Journal of Chemical Physics. ,vol. 89, pp. 6982- 6988 ,(1988) , 10.1063/1.455324
Stephen P. Walch, Charles W. Bauschlicher, 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 Journal of Chemical Physics. ,vol. 78, pp. 4597- 4605 ,(1983) , 10.1063/1.445301