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Henry F. Schaefer

Veröffentlichungen von Henry F. Schaefer zu Davy, Randall D.. ->
weitere Veröffentlichungen von Henry F. Schaefer:
The 1,2 hydrogen shift: a common vehicle for the disappearance of evanescent molecular species (1979)
The fuzzy interface between surface chemistry, heterogeneous catalysis, and organometallic chemistry (1977)
The atomic fluorine + molecular hydrogen potential energy surface: the ecstasy and the agony (1985)
The silicon-carbon double bond: a healthy rivalry between theory and experiment (1982)
New theoretical evidence for the nonlinearity of the triplet ground state of methylene (1970)
Infrared spectrum of F.hivin..cntdot.H2O (1988)
Vibrational frequency shifts in hydrogen-bonded systems: the hydrogen fluoride dimer and trimer (1984)
Singlet-triplet energy separation, Walsh-Mulliken diagrams, and singlet d-polarization effects in methylene (1972)
Observed and calculated Raman spectra of the Ga2H6 and Ga2D6 molecules (1994)
Detailed Study of the Water Trimer Potential Energy Surface (1995)
The tetramethyl chalcogens (Me4S, Me4Se, Me4Te): bonding and structure (1994)
Singlet Methylcarbene: Equilibrium Geometry or Transition State? (1994)
SN2 reaction at neutral nitrogen: transition state geometries and intrinsic barriers. (1993)
Nitromethylene (H-C-NO2): a comparison of the lowest lying triplet and singlet states of a highly unconventional carbene (1993)
Theoretical characterization of the transition structure for an SN2 reaction at neutral nitrogen (1993)
Veröffentlichungen zu Davy, Randall D..
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1
Davy, Randall D.. Theoretical studies of inorganic and organometallic reaction mechanisms. 1. Cis labilization in carbonyl substitution reactions of hexacoordinate chromium(0) and manganese(I)...
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 28, No. 18 (1989), p. 3524-3529
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1989
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Davy, Randall D.. Effect of d-orbital occupation on the coordination geometry of metal hydrates: full-gradient ab initio calculations on metal ion monohydrates
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 27, No. 8 (1988), p. 1417-1421
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1988
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3
Davy, Randall D.. Phosphoryl nitride isomeric dimers, trimers, and tetramers: (NPO)x (X = 2-4)
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 113, No. 11 (1991), p. 4136-4138
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1991
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4
Davy, Randall D.. Stabilization of three-membered rings by protonation. The cyclic global minimum of HP2O+, the protonated phosphorus analog of nitrous oxide
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 113, No. 10 (1991), p. 3697-3701
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1991
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5
Davy, Randall D.. Dinitrogen sulfide (N2S) and its protonated isomers
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 113, No. 6 (1991), p. 1917-1922
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1991
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6
Davy, Randall D.. Theoretical studies of bridging-ligand effects in quadruply bonded dichromium(II) compounds. 3. The first complete geometry optimizations of transition-metal dimer complexes
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 111, No. 4 (1989), p. 1268-1275
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1989
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7
Davy, Randall D.. Aluminum-Nitrogen Multiple Bonds in Small AlNH Molecules: Structures and Vibrational Frequencies of AlNH2, AlNH3, and AlNH4
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 98, No. 36 (1994), p. 8930-8936
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1994
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8
Thompson, Craig A.. Reactions of Beryllium Species with N2: Infrared Spectra and Quantum Chemical Calculations of Beryllium Dinitrogen Complexes in Solid Argon and Nitrogen
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 99, No. 20 (1995), p. 7913-7924
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1995
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9
Davy, Randall D.., Schaefer, Henry F.. Is there an absence of threefold symmetry at the equilibrium geometry of the ground electronic state for NO3?
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 91, No. 7 (1989), p. 4410-4411
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1989
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10
Davy, Randall D.., Schaefer, Henry F.. The structures and vibrational frequencies of the NNO analogs NPO and PNO and their protonated forms
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 92, No. 9 (1990), p. 5417-5421
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1990
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11
Meredith, Cynthia., Davy, Randall D.., ... Seven isomers of protonated nitrosyl fluoride
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 93, No. 2 (1990), p. 1215-1220
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1990
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12
Andrews, Lester. Infrared Spectra of Beryllium Carbonyls from Reactions of Beryllium Atoms with Carbon Monoxide in Solid Argon
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 34, No. 11 (1995), p. 2952-2961
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1995
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13
Meredith, Cynthia., Davy, Randall D.., ... Peroxy and cyclic isomers of NO2 and NO−2
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 94, No. 2 (1991), p. 1317-1326
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1991