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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 33, 1977 - Issue 3
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Original Articles

Ab initio SCF and limited CI calculations on the d-d transitions in NiO

P.S. Bagus IBM Research Laboratories, Monterey and Cottle Roads, San Jose, California, 95193, U.S.A.
&
U. Wahlgren Quantum Chemistry Group, Uppsala University, Box 518, S-751 20, Uppsala, Sweden
Pages 641-650 | Received 02 Sep 1976, Published online: 22 Aug 2006

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Helge Johansen & NinnaK. Andersen. (1986) The spin density and the optical spectrum of CoCl2- 4 . Molecular Physics 58:5, pages 965-975.
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R. Broer, InderP. Batra & P.S. Bagus. (1985) Ab initio cluster study of the chemisorption of oxygen on an aluminium (111) surface. Philosophical Magazine B 51:2, pages 243-254.
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Helge Johansen & Ulf Wahlgren. (1977) Ab initio SCF and limited CI calculations of the d-d transitions in cobalt oxide. Molecular Physics 33:3, pages 651-661.
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Articles from other publishers (62)

Miriam Marchi, Edoardo Raciti, Sai Manoj Gali, Federica Piccirilli, Hendrik Vondracek, Arianna Actis, Enrico Salvadori, Cristian Rosso, Alejandro Criado, Carmine D'Agostino, Luke Forster, Daniel Lee, Alexandre C. Foucher, Rajeev Kumar Rai, David Beljonne, Eric A. Stach, Mario Chiesa, Roberto Lazzaroni, Giacomo Filippini, Maurizio Prato, Michele Melchionna & Paolo Fornasiero. (2023) Carbon Vacancies Steer the Activity in Dual Ni Carbon Nitride Photocatalysis. Advanced Science.
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Paul S. Bagus & Connie J. Nelin. (2014) Covalent interactions in oxides. Journal of Electron Spectroscopy and Related Phenomena 194, pages 37-44.
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Carmen Sousa, Sergio Tosoni & Francesc Illas. (2012) Theoretical Approaches to Excited-State-Related Phenomena in Oxide Surfaces. Chemical Reviews 113:6, pages 4456-4495.
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Peilin Liao & Emily A. Carter. (2011) Optical Excitations in Hematite (α-Fe 2 O 3 ) via Embedded Cluster Models: A CASPT2 Study . The Journal of Physical Chemistry C 115:42, pages 20795-20805.
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Javier Carrasco, Carmen Sousa, Francesc Illas, Peter V. Sushko & Alexander L. Shluger. (2006) Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations . The Journal of Chemical Physics 125:7.
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A.M. Tokmachev & A.L. Tchougréeff. (2003) Local many-electron states in transition metal oxides and their surface complexes with atomic and molecular oxygen. Journal of Solid State Chemistry 176:2, pages 633-645.
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Ibério de P. R. Moreira, Francesc Illas & Richard L. Martin. (2002) Effect of Fock exchange on the electronic structure and magnetic coupling in NiO. Physical Review B 65:15.
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T. A. Kaplan, Hyunju Chang, S. D. Mahanti & J. F. Harrison. 2002. Electronic Properties of Solids Using Cluster Methods. Electronic Properties of Solids Using Cluster Methods 73 91 .
Carmen Sousa & Francesc Illas. (2001) On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations . The Journal of Chemical Physics 115:3, pages 1435-1439.
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Paul S. Bagus, R. Broer, W. A. de Jong, W. C. Nieuwpoort, F. Parmigiani & L. Sangaletti. (2000) Atomic Many-Body Effects for the -Shell Photoelectron Spectra of Transition Metals . Physical Review Letters 84:10, pages 2259-2262.
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Carmen Sousa, Coen De Graaf, Francesc Illas & Gianfranco Pacchioni. 2002. New Trends in Quantum Systems in Chemistry and Physics. New Trends in Quantum Systems in Chemistry and Physics 227 245 .
Núria López & Francesc Illas. (1998) Ab Initio Modeling of the Metal−Support Interface:  The Interaction of Ni, Pd, and Pt on MgO(100). The Journal of Physical Chemistry B 102:8, pages 1430-1436.
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M. Atanasov & D. Reinen. (1997) Non-local electronic effects in core-level photoemission, UV and optical electronic absorption spectra of nickel oxides. Journal of Electron Spectroscopy and Related Phenomena 86:1-3, pages 185-199.
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A.L. Tchougr?eff. (1997) d-d spectra of transition metal oxides by effective crystal field method. Journal of Molecular Catalysis A: Chemical 119:1-3, pages 377-386.
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C. de Graaf, F. Illas, R. Broer & W. C. Nieuwpoort. (1997) On the magnetic coupling in NiO. The Journal of Chemical Physics 106:8, pages 3287-3291.
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Małgorzata Witko. (1996) Quantum-chemical description of the active sites for the selective oxidation of hydrocarbons. Catalysis Today 32:1-4, pages 89-95.
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C. de Grad, R. Broer & W.C. Nieuwpoort. (1996) Electron correlation effects on the d-d excitations in NiO. Chemical Physics 208:1, pages 35-43.
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Empar Lorda, Francesc Illas & Paul S. Bagus. (1996) Electronic effects in the d-d spectrum of NiO. Chemical Physics Letters 256:4-5, pages 377-382.
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Paul S. Bagus, H.J. Freund, T. Minerva, G. Pacchioni & F. Parmigiani. (1996) Charge transfer effects and photoemission in transition metal oxides. Chemical Physics Letters 251:1-2, pages 90-94.
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H Takahashi, F Munakata & M Yamanaka. (1995) Theoretical investigation of the electronic structure of NiO by ab initio molecular-orbital calculations. Journal of Physics: Condensed Matter 7:8, pages 1583-1596.
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Jordi Casanovas, Amparo Lorda, Carmen Sousa & Francesc Illas. (2004) Character of the electronic ground state and of charge‐transfer excited states in ionic solids: An ab initio cluster model approach. International Journal of Quantum Chemistry 52:2, pages 281-293.
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Hyunju Chang, J. F. Harrison, T. A. Kaplan & S. D. Mahanti. (1994) Cluster study of the neutron-scattering form factor for antiferromagnetic and NiO . Physical Review B 49:22, pages 15753-15758.
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P. S. Bagus, F. Illas & C. Sousa. (1994) Excited states of MgO: A cluster model study. The Journal of Chemical Physics 100:4, pages 2943-2946.
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Malgorzata Witko & Klaus Hermann. 1994. New Developments in Selective Oxidation II, Proceedings of the Second World Congress and Fourth European Workshop Meeting. New Developments in Selective Oxidation II, Proceedings of the Second World Congress and Fourth European Workshop Meeting 75 81 .
A. Freitag, V. Staemmler, D. Cappus, C.A. VentriceJr.Jr., K. Al Shamery, H. Kuhlenbeck & H.-J. Freund. (1993) Electronic surface state of NiO (100). Chemical Physics Letters 210:1-3, pages 10-14.
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Malgorzata Witko & Klaus Hermann. (1993) Hydrogen adsorption and OH desorption at vanadium pentoxide surfaces: ab initio cluster model studies. Journal of Molecular Catalysis 81:2, pages 279-292.
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Paul S. Bagus, Gianfranco Pacchioni & Fulvio Parmigiani. (1993) Final state effects for the core-level XPS spectra of NiO. Chemical Physics Letters 207:4-6, pages 569-574.
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P. Boussard, P. E. M. Siegbahn & U. Wahlgren. 1993. Adsorption on Ordered Surfaces of Ionic Solids and Thin Films. Adsorption on Ordered Surfaces of Ionic Solids and Thin Films 192 205 .
Martin Pöhlchen & Volker Staemmler. (1992) Ab   initio calculations for the adsorption of small molecules on metal oxide surfaces. I. Cluster calculations for carbon monoxide CO on nickel oxide NiO(100) . The Journal of Chemical Physics 97:4, pages 2583-2592.
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K. Pierloot, E. Van Praet & L. G. Vanquickenborne. (1992) The effect of the crystal environment on the metal–ligand interaction and the ligand field spectrum of CrF 3− 6 . The Journal of Chemical Physics 96:6, pages 4163-4170.
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Małgorzata Witko. (1991) Oxidation of hydrocarbons on transition metal oxide catalysts — quantum chemical studies. Journal of Molecular Catalysis 70:3, pages 277-333.
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P. S. Bagus, C. R. Brundle, F. Illas, F. Parmigiani & G. Polzonetti. (1991) Evidence for oxygen-island formation on Al(111): Cluster-model theory and x-ray photoelectron spectroscopy. Physical Review B 44:16, pages 9025-9034.
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F. Illas, J. Rubio & J. M. Ricart. (1991) An analysis of 3 d correlation effects in the bonding of atomic oxygen to Cu(100) . The Journal of Chemical Physics 95:6, pages 4225-4229.
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Francesc Illas & Paul S. Bagus. (1991) All electron versus pseudopotentials in a b   i n i t i o chemisorption cluster model calculations . The Journal of Chemical Physics 94:2, pages 1236-1240.
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JOSEPH CALLAWAY. 1991. Quantum Theory of the Solid State. Quantum Theory of the Solid State 197 262 .
G. J. M. Janssen & W. C. Nieuwpoort. (1988) On the ab-initio calculation ofd-d spectra in transition metal compounds: The importance of relaxed charge transfer states. International Journal of Quantum Chemistry 34:S22, pages 679-696.
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P. S. Bagus. 1988. Elemental and Molecular Clusters. Elemental and Molecular Clusters 286 306 .
J. Q. Broughton & P. S. Bagus. (1987) Self-consistent-field studies of core-level shifts in ionic crystals. II. MgO and BeO. Physical Review B 36:5, pages 2813-2830.
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N. E. Brener & J. Callaway. (1987) Density-functional study of the cluster . Physical Review B 35:8, pages 4001-4009.
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Helge Johansen. 1987. Understanding Molecular Properties. Understanding Molecular Properties 95 110 .
Alex Zunger. 1986. 275 464 .
V. A. Singh & Alex Zunger. (1985) Electronic structure of transition-atom impurities in GaP. Physical Review B 31:6, pages 3729-3759.
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A. Fazzio & Alex Zunger. (1984) Many-electron multiplet effects in the optical spectra of NiO, CoO and MnO. Solid State Communications 52:3, pages 265-269.
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A. Fazzio, M. J. Caldas & Alex Zunger. (1984) Many-electron multiplet effects in the spectra of impurities in heteropolar semiconductors . Physical Review B 30:6, pages 3430-3455.
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A. Fazzio, M. Caldas & Alex Zunger. (1984) Separation of one- and many-electron effects in the excitation spectra of impurities in semiconductors . Physical Review B 29:10, pages 5999-6002.
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S. F. Ruzankin, V. I. Avdeev & A. E. Cherkashin. (1984) The electronic structure of nickel oxide. Journal of Structural Chemistry 24:4, pages 580-587.
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J. Schamps, B. Pinchemel, Y. Lefebvre & G. Raseev. (1983) The electronic valence states of CuO: An energy level diagram. Journal of Molecular Spectroscopy 101:2, pages 344-357.
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Eisaku Miyoshi, Shigeru Obara, Toshikazu Takada, Hiroshi Kashiwagi & Kimio Ohno. (2004) Theoretical study of degree of covalency in some CoF 6 ( n ‐) complexes ( n = 4, 3, and 2) . International Journal of Quantum Chemistry 23:5, pages 1753-1765.
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I P Batra. (1982) Electronic structure of α-Al 2 O 3 . Journal of Physics C: Solid State Physics 15:26, pages 5399-5410.
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K. Wandelt. (1982) Photoemission studies of adsorbed oxygen and oxide layers. Surface Science Reports 2:1, pages 1-121.
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N. H. Sabelli. (1982) Covalency effects on O–O interactions in NiO. The Journal of Chemical Physics 76:5, pages 2477-2483.
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Eisaku Miyoshi, Toshikazu Takada, Shigeru Obara, Hiroshi Kashiwagi & Kimio Ohno. (1981) Theoretical study of excitation energies of some CoF6n? complexes. International Journal of Quantum Chemistry 19:3, pages 451-461.
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Nora H. Sabelli, Luis R. Kahn & R. Benedek. (1980) Spin-dependent effective core potentials for Ni++. The Journal of Chemical Physics 73:12, pages 6259-6262.
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Michael Hehenberger, Ulf Hålenius & Sven Larsson. (1980) Absorption spectrum of manganian andalusite: Cluster calculation by an ab initio method . International Journal of Quantum Chemistry 18:6, pages 1473-1477.
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Margareta R.A. Blomberg & Ulf Wahlgren. (1980) Pseudopotential, MC-SCF and limited CI calculations on nickel-bis-dithiolene. Chemical Physics 49:1, pages 117-126.
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Alfred B. Anderson. (1980) NiO Bulk properties: Initial-state molecular-orbital Ni4O4 and Ni13O14 cluster studies. Chemical Physics Letters 72:3, pages 514-517.
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Cyrus Umrigar & D. E. Ellis. (1980) Embedded cluster model of Nb : Compton profile and electronic spectra . Physical Review B 21:2, pages 852-861.
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Paul S. Bagus & Charles W. BauschlicherJr.Jr.. (1980) Core binding-energy shifts for free negative ions of oxygen: O0 to O2?. Journal of Electron Spectroscopy and Related Phenomena 20:2, pages 183-190.
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Ulf Wahlgren & Helge Johansen. (2004) Valence photoelectron spectrum of CoO. Ab initio calculations of energies and relative intensities within a limited CI framework . International Journal of Quantum Chemistry 15:4, pages 403-410.
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Hiroshi Kashiwagi, Toshikazu Takada, Shigeru Obara, Eisaku Miyoshi & Kimio Ohno. (2004) Ab initio molecular orbital calculations of the cobalt porphine complex. I. LCAO SCF MO calculation of low‐spin, high‐spin, and π‐ionized states of Co‐porphine . International Journal of Quantum Chemistry 14:1, pages 13-27.
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K. Hermann & P. S. Bagus. (1978) Cluster studies of the interaction of oxygen with the lithium (100) surface. Physical Review B 17:10, pages 4082-4099.
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P. S. Bagus, C. R. Brundle, T. J. Chuang & K. Wandelt. (1977) Width of the -Level Final-State Structure Observed in the Photoemission Spectra of . Physical Review Letters 39:19, pages 1229-1232.
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