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Henry F. Schaefer

Veröffentlichungen von Henry F. Schaefer zu Schaefer, Henry F.. ->
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 Schaefer, Henry F.. [x]
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1
Sari, Levent., Gonzales, Jason M.., ... The X˜ 2Π and A˜ 2Σ+ electronic states of the HCSi radical: Characterization of the Renner–Teller effect in the ground state
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 114, No. 10 (2001), p. 4472-4478
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2001
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2
Sattelmeyer, Kurt W.., Schaefer, Henry F.. The equilibrium structure of the ammonium radical Rydberg ground state
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 114, No. 22 (2001), p. 9863-9865
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2001
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3
Brinkmann, Nicole R.., Wesolowski, Steven S.., ... Coupled-cluster characterization of the ground and excited states of the CH2N and CH2P radicals
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 114, No. 7 (2001), p. 3055-3064
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2001
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4
Valeev, Edward F.., Allen, Wesley D.., ... The second-order Møller–Plesset limit for the barrier to linearity of water
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 114, No. 7 (2001), p. 2875-2878
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2001
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5
Sari, Levent., Yamaguchi, Yukio., ... Coupled cluster study of the X˜ 2Π and A˜ 2Σ+ electronic states of the HCGe radical: Renner–Teller splitting and the effects of relativistic corrections
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 115, No. 13 (2001), p. 5932-5942
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2001
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6
Pak, Chaeho., Wesolowski, Steven S.., ... What is the true electronic ground state of the disilaethynyl radical (SiSiH): 2B1 or 2A1?
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 115, No. 5 (2001), p. 2157-2164
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2001
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7
King, Rollin A.., Allen, Wesley D.., ... On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 112, No. 13 (2000), p. 5585-5592
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2000
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8
Petraco, Nicholas D. K.., Wesolowski, Steven S.., ... Coupled-cluster studies of the hyperfine splitting constants of the thioformyl radical
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 112, No. 14 (2000), p. 6245-6254
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2000
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9
Barden, Christopher J.., Schaefer, Henry F.. The singlet–triplet separation in dichlorocarbene: A surprising difference between theory and experiment
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 112, No. 15 (2000), p. 6515-6516
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2000
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10
Leininger, Matthew L.., Allen, Wesley D.., ... Is Møller–Plesset perturbation theory a convergent ab initio method?
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 112, No. 21 (2000), p. 9213-9222
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2000
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11
Yamaguchi, Yukio., Petraco, Nicholas D. K.., ... The 1-silaketenyl radical (HSiCO): Ground and first excited electronic states
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 112, No. 5 (2000), p. 2168-2175
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2000
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12
Petraco, Nicholas D. K.., Brown, Shawn T.., ... The silaketenylidene (SiCO) molecule: Characterization of the X˜ 3Σ− and A˜ 3Π states
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 112, No. 7 (2000), p. 3201-3207
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2000
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13
Valeev, Edward F.., Schaefer, Henry F.. Evaluation of two-electron integrals for explicit r12 theories
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 113, No. 10 (2000), p. 3990-3995
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2000
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14
Wesolowski, Steven S.., King, Rollin A.., ... Coupled-cluster electronic spectra for the Ca+–acetylene π complex and comparisons to its alkaline earth analogs
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 113, No. 2 (2000), p. 701-706
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2000
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15
Barden, Christopher J.., Rienstra-Kiracofe, Jonathan C.., ... Homonuclear 3d transition-metal diatomics: A systematic density functional theory study
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 113, No. 2 (2000), p. 690-700
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2000
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16
Gonzales, Jason M.., King, Rollin A.., ... Analyses of the ScO− and ScO2− photoelectron spectra
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 113, No. 2 (2000), p. 567-572
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2000
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17
Hofmann, Matthias, Scheschkewitz, David, ... Two-Electron Aromatics with Classical and Non-Classical Homobridges
in: Journal of molecular modeling , ISSN 0948-5023, Vol. 6 (2. 2000), p. 257-271
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2000
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18
Walsh, Mary B.., King, Rollin A.., ... The structures, electron affinities, and energetic stabilities of TiOn and TiOn− (n=1–3)
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 110, No. 11 (1999), p. 5224-5230
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1999
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19
Brinkmann, Nicole R.., Tschumper, Gregory S.., ... Electron affinities of the oxides of aluminum, silicon, phosphorus, sulfur, and chlorine
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 110, No. 13 (1999), p. 6240-6245
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1999
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20
Van Huis, Timothy J.., Wesolowski, Steven S.., ... Scratching the surface of the water dication
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 110, No. 24 (1999), p. 11856-11864
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1999