Molecular-orbital calculations on Pt2, PtH and PtCO with an optimized relativistic pseudopotential for Pt

Keywords

Pseudopotential, Simple (philosophy), Relativistic quantum chemistry, Chemistry, Molecule

References

• Interaction between two Co atoms. An all electron ab initio HF–CI investigationIrene Shim, Karl A. Gingerich — 1983
• SCF MO pseudopotential studies of chemisorption. The Pd(111) oxygen systemO. Bellezza, M.G. Cattania, A. Gavezzotti — 1984
• An effective core potential study of the mono‐ and tetracarbonyls of Ni, Pd, and PtCeleste McMichael Rohlfing, P. Jeffrey Hay — 1985
• Electronic structure and orbital interactions in linear monocarbonylplatinumHarold Basch, Drora Cohen — 1983
• SCF MO pseudopotential studies of chemisorption. The Pd(111)/CO system, with an optimized Pd pseudopotentialA. Gavezzotti, Gian Franco Tantardini, M. Simonetta — 1986
• The ground and excited states of PtH and PtH+ by relativistic ab initio electronic structure calculations: A model study for hydrogen chemisorption on platinum surfaces and related photoemission propertiesS. W. Wang, Kenneth S. Pitzer — 1983
• SCF MO pseudopotential studies of chemisorption hydrogen + Pt(111) clustersA. Gavezzotti, G.F. Tantardioni, M. Simonetta — 1984
• A multiconfiguration relativistic DIRAC-FOCK programJ. P. Desclaux — 1984
• Ab Initio Relativistic Effective Core Potential Studies of Metal–Metal and Metal–Hydrogen Bonding in Pd2, Pt2, PdH and PtHHarold Basch, Drora Cohen, Sid Topiol — 1980
• On the nature of the bonding in Cu2Charles W. Bauschlicher, Stephen P. Walch, Per E. M. Siegbahn — 1982

Cited by

• Rotationally resolved spectroscopy of Pt2Marc B. Airola, Michael D. Morse — 2002
• Electronic structure and bonding of transition metal complexes MCO (M Ru, Os)A. Daoudi, M. Suard, J.-C. Barthelat — 1988
• Dispersed fluorescence spectroscopy of AlNi, NiAu, and PtCuJacqueline C. Fabbi, L. J. E. Karlsson, Jon D. Langenberg — 2003
• Ab initio electronic structure of PtH+, PtH, Pt2, and Pt2H from a one‐electron pseudopotential approachS. Zurita, J. Rubio, Francesc Illas — 1996
• Relativistic all-electron ab initio calculations on the platinum hydride moleculeTimo Fleig, Christel M. Marian — 1994
• Ab initio molecular-orbital calculations on Pt, PtH and PtH2 with a quasirelativistic pseudopotential for PtSven Tobisch, G. Rasch — 1990
• Ab initio study of electronic structures of Ptn clusters (n = 2–12)Weixing Xu, Klaus Schierbaum, W. Goepel — 1997
• The branching ratio in the thermal decomposition of H2COS. S. Kumaran, J. J. Carroll, J.V. Michael — 1998
• Potential energy surfaces for Rh–CO, Rh–OC, Ir–CO, and Ir–OC interactionsDingguo Dai, K. Balasubramanian — 1994
• Spin–orbit and correlation effects in platinum hydride (PtH)Merethe Sj�voll, Hilde Fagerli, Odd Gropen — 1998
• Relativistic effects in the electronic structure of the monoxides and monocarbonyls of Ni, Pd, and Pt: Local and gradient‐corrected density functional calculationsSai‐Cheong Chung, Sven Krüger, Gianfranco Pacchioni — 1995
• The formaldehyde decomposition chain mechanismErwin Irdam, John H. Kiefer, Lawrence B. Harding — 1993
• A theoretical study of bridged vs atop interactions of Pt2 with COSzczepan Roszak, K. Balasubramanian — 1995
• Bending vibration of platinum monocarbonyl PtCO: observation of the millimeter- and submillimeter-wave spectra in the ν2 excited vibrational stateEmi Yamazaki, Toshiaki Okabayashi, Mitsutoshi Tanimoto — 2004
• Nickel, palladium and platinum, annual survey, 1986☆Penny A. Chaloner — 1992
• BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF σ/π INTERACTIONS IN METAL-CARBONYL BONDINGKazuhito Nakashima, Xin Zhang, Mingli Xiang — 2008
• Ab initio spectroscopy and thermochemistry of diatomic platinum hydride, PtH.Karl K. Irikura — 2023
• 7 – Platinum Complexes with Carbonyl, Isocyanide and Carbene LigandsR. J. Cross — 1995
• Ru, Rh, Pd, Os, Ir, and Pt Molecules and ClustersEsther G. Belin, Y. Cauchois, C. Sénémaud — 1988

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• Two-parameter pseudopotentialA. P. Koptsev, A. V. Nyavro, Victor N. Cherepanov — 2009
• The general form of pseudopotential operatorsW. H. Eugen Schwarz — 1971
• On the Theory of PseudopotentialА. С. Поплавной — 1969
• SCF MO pseudopotential studies of chemisorption. The Pd(111)/CO system, with an optimized Pd pseudopotentialA. Gavezzotti, Gian Franco Tantardini, M. Simonetta — 1986
• A relativistic model pseudopotential: Applied to Cs and Pb metalsC B So, R. A. Moore, S Wang — 1978
• PSEUDOPOTENTIAL EFFECTS ON THE OPTICAL RESPONSE OF ALKALI-METAL CLUSTERSS. A. Blundell, C. Guet — 1996
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