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Paul S. Bagus

Veröffentlichungen von Paul S. Bagus zu Bagus, Paul S.. ->
weitere Veröffentlichungen von Paul S. Bagus:
Electron correlation and the reality of xenon difluoride (1975)
Electronic structure and properties of krypton difluoride (1972)
Metal-phosphine bonding revisited. .sigma.-Basicity, .pi.-acidity, and the role of phosphorus d orbitals in zerovalent metal-phospine complexes (1992)
Corresponding orbital analysis of the bonding of some monosubstituted benzenes (1985)
Cluster calculations of CO chemisorbed on the bridge site of Pd(100) (1990)
All electron versus pseudopotentials in ab initio chemisorption cluster model calculations (1991)
Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces (1992)
Ionic and covalent electronic states for K adsorbed on Cu5 and Cu25 cluster models of the Cu(100) surface (1995)
Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface (1992)
Ab initio SCF computation of force constants for CO2 (1976)
Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene (1977)
Self-consistent field calculations of hole states of carbon monoxide. Electron density functions by computer graphics (1974)
Bond ionicity of the halogen–silver interaction (1989)
On the potential energy surface for collinear OH+2 (4Σ−) (1991)
Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface (1991)
Veröffentlichungen zu Bagus, Paul S..
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1 		Bagus, Paul S.. Electron correlation and the reality of xenon difluoride
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 97, No. 25 (1975), p. 7216-7219
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ähnliche Vorschläge 		1975
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2 		Bagus, Paul S.. Electronic structure and properties of krypton difluoride
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 94, No. 19 (1972), p. 6635-6641
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ähnliche Vorschläge 		1972
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3 		Pacchioni, Gianfranco. Metal-phosphine bonding revisited. .sigma.-Basicity, .pi.-acidity, and the role of phosphorus d orbitals in zerovalent metal-phospine complexes
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 31, No. 21 (1992), p. 4391-4398
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ähnliche Vorschläge 		1992
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4 		Aagren, Hans. Corresponding orbital analysis of the bonding of some monosubstituted benzenes
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 107, No. 1 (1985), p. 134-137
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ähnliche Vorschläge 		1985
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5 		Pacchioni, Gianfranco., Bagus, Paul S.. Cluster calculations of CO chemisorbed on the bridge site of Pd(100)
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 93, No. 2 (1990), p. 1209-1214
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ähnliche Vorschläge 		1990
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6 		Illas, Francesc., Bagus, Paul S.. All electron versus pseudopotentials in ab initio chemisorption cluster model calculations
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 94, No. 2 (1991), p. 1236-1240
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ähnliche Vorschläge 		1991
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7 		Bagus, Paul S.., Illas, Francesc. Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 96, No. 12 (1992), p. 8962-8970
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ähnliche Vorschläge 		1992
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8 		Bagus, Paul S.., Pacchioni, Gianfranco. Ionic and covalent electronic states for K adsorbed on Cu5 and Cu25 cluster models of the Cu(100) surface
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 102, No. 2 (1995), p. 879-887
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ähnliche Vorschläge 		1995
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9 		Pacchioni, Gianfranco., Cogliandro, Giuseppe., ... Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 42 (5. 1992), p. 1115-1139
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ähnliche Vorschläge 		1992
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10 		Pacansky, Jacob, Wahlgren, Ulf, ... Ab initio SCF computation of force constants for CO2
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 41 (4. 1976), p. 301-309
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ähnliche Vorschläge 		1976
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11 		Bauschlicher, Charles W.. Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 99, No. 22 (1977), p. 7106-7110
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ähnliche Vorschläge 		1977
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12 		Cambray, Joseph. Self-consistent field calculations of hole states of carbon monoxide. Electron density functions by computer graphics
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 96, No. 19 (1974), p. 5978-5984
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ähnliche Vorschläge 		1974
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13 		Bagus, Paul S.., Pacchioni, Gianfranco., ... Bond ionicity of the halogen–silver interaction
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 8 (1989), p. 4287-4295
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ähnliche Vorschläge 		1989
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14 		Illas, Francesc., Bagus, Paul S.., ... On the potential energy surface for collinear OH+2 (4Σ−)
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 94, No. 5 (1991), p. 3774-3777
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ähnliche Vorschläge 		1991
The potential energy surface for collinear OH+2 (4Σ−) has been investigated at the configuration interaction (CI) level using large primitive basis sets of Gaussian type orbitals (GTO) and the general atomic natural contraction (ANO). The CI calculations were carried out using the CIPSI... mehr
beteiligte Personen: Illas, Francesc. , Bagus, Paul S.. , Rubio, Jaime. , González, Miguel.
Erschienen: 1991.
Serie: AIP Digital Archive [Dig. Serial]
Schlagwörter:
URL: http://dx.doi.org/10.1063/1.459749
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15 		Pacchioni, Gianfranco., Illas, Francesc., ... Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 95, No. 6 (1991), p. 4678-4684
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ähnliche Vorschläge 		1991
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16 		Conde, Guillermo P., Bagus, Paul S., ... Ab initio SCF MO calculations on the CH3Br molecule
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 45 (2. 1977), p. 121-126
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ähnliche Vorschläge 		1977
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17 		Liskow, Dean H.. Probable nonexistence of xenon monofluoride as a chemically bound species in the gas phase
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 95, No. 12 (1973), p. 4056-4057
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ähnliche Vorschläge 		1973
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18 		Bauschlicher, Charles W.., Nelin@f @f, Constance J.., ... Transition metal oxides: CrO, MoO, NiO, PdO, AgO
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 82, No. 7 (1985), p. 3265-3276
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ähnliche Vorschläge 		1985
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19 		Bauschlicher, Charles W.., Bagus, Paul S.., ... The nature of the bonding in XCO for X=Fe, Ni, and Cu
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 85, No. 1 (1986), p. 354-364
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ähnliche Vorschläge 		1986
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20 		Omary, Mohammad A.., Rawashdeh-Omary, Manal A.., ... Electronic structure studies of six-atom gold clusters
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 114, No. 24 (2001), p. 10695-10701
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ähnliche Vorschläge 		2001