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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..
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121
Bauschlicher, Charles W.. The least-motion insertion reaction methylene(1A1) + molecular hydrogen .fwdarw. methane. Theoretical study of a process forbidden by orbital symmetry
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 98, No. 7 (1976), p. 1653-1658
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1976
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122
Liskow, Dean H.. Theoretical reaction coordinate for the methyl isocyanide isomerization
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 94, No. 15 (1972), p. 5178-5182
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1972
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123
Liskow, Dean H.. Geometry and electronic structure of the hydroperoxyl radical
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 93, No. 25 (1971), p. 6734-6737
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1971
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124
Rienstra, Jonathan C.., Schaefer III, Henry F.. Revision of the experimental electron affinity of BO
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 106, No. 19 (1997), p. 8278-8279
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1997
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125
Yamaguchi, Yukio., Schaefer III, Henry F.. The 3d Rydberg (3A2) electronic state observed by Herzberg and Shoosmith for methylene
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 106, No. 21 (1997), p. 8753-8759
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1997
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126
Yamaguchi, Yukio., Schaefer III, Henry F.. The 3A2, 1A2, 3B2, and 1B2 electronic states of CH2: Small bond angle states
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 106, No. 5 (1997), p. 1819-1826
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1997
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127
Ignatyev, Igor S.., Schaefer, Henry F.. Silacyanogen
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 107, No. 15 (1997), p. 5776-5779
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1997
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128
Leininger, Matthew L.., Schaefer, Henry F.. Molecular geometry and vibrational frequencies of ozone from compact variational wave functions explicitly including triple and quadruple substitutions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 107, No. 21 (1997), p. 9059-9062
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1997
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129
Tschumper, Gregory S.., Schaefer, Henry F.. Predicting electron affinities with density functional theory: Some positive results for negative ions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 107, No. 7 (1997), p. 2529-2541
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1997
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130
Tschumper, Gregory S.., Schaefer, Henry F.. A comparison between the CISD[TQ] wave function and other highly correlated methods: Molecular geometry and harmonic vibrational frequencies of MgH2
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 108, No. 18 (1998), p. 7511-7515
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1998
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131
Gu, Jiande., Xie, Yaoming., ... The barrier height for decomposition of HN2
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 108, No. 19 (1998), p. 8029-8030
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1998
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132
Rice, Julia E.., Schaefer, Henry F.. A multiconfiguration self-consistent-field (MCSCF) study of the bent and linear conformations of HCCN
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 12 (1987), p. 7051-7053
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1987
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133
Allen, Wesley D.., Schaefer, Henry F.. An examination of the 2 1A1 states of formaldehyde and ketene including analytic configuration interaction energy first derivatives for singlet excited electronic states of the...
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 87, No. 12 (1987), p. 7076-7095
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1987
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134
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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135
Scheiner, Andrew C.., Schaefer, Henry F.. The electronic spectrum of s-tetrazine: Structures and vibrational frequencies of the ground and excited electronic states
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 87, No. 6 (1987), p. 3539-3556
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1987
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136
Scuseria, Gustavo E.., Schaefer, Henry F.. The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 87, No. 7 (1987), p. 4020-4024
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1987
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137
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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138
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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139
Seidl, Edward T.., Schaefer, Henry F.. Theoretical studies of oxygen rings: Cyclotetraoxygen, O4
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 88, No. 11 (1988), p. 7043-7049
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1988
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140
Scuseria, Gustavo E.., Schaefer, Henry F.. Variational studies of the importance of triple and quadruple excitations on the barrier height for F+H2→FH+H
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 88, No. 11 (1988), p. 7024-7026
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1988