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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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141
Allen, Wesley D.., Schaefer, Henry F.. Reaction paths for the dissociation a˜ 3A‘ CH2CO→X˜ 3B1 CH2 + X˜ 1Σ+ CO
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 89, No. 1 (1988), p. 329-344
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1988
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142
Grev, Roger S.., Schaefer, Henry F.. Geometrical structure and vibrational frequencies of several electronic states of Si2C
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 82, No. 9 (1985), p. 4126-4130
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1985
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143
Hoffmann, Mark R.., Schaefer, Henry F.. The treatment of triple excitations within the coupled cluster description of molecular electronic structure
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 83, No. 2 (1985), p. 703-712
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1985
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144
Lee, Timothy J.., Schaefer, Henry F.. Systematic study of molecular anions within the self-consistent-field approximation: OH−, CN−, C2H−, NH−2, and CH−3
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 83, No. 4 (1985), p. 1784-1794
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1985
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145
Hamilton, Tracy P.., Schaefer, Henry F.. The reaction of methane with molecular oxygen: A semiquantitative estimate of the activation energy
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 11 (1989), p. 6391-6394
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1989
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146
Hamilton, Tracy P.., Schaefer, Henry F.. Silaketene: A product of the reaction between silylene and carbon monoxide?
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 2 (1989), p. 1031-1035
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1989
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147
Scuseria, Gustavo E.., Schaefer, Henry F.. Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 7 (1989), p. 3700-3703
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1989
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148
Scuseria, Gustavo E.., Schaefer, Henry F.. The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 7 (1989), p. 3629-3636
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1989
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149
Grev, Roger S.., Schaefer, Henry F.. 6-311G is not of valence triple-zeta quality
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 91, No. 11 (1989), p. 7305-7306
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1989
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150
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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151
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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152
Gallo, Mary M.., Schaefer, Henry F.. The infrared spectrum of difluorovinylidene, F2C=C:
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 93, No. 1 (1990), p. 865-866
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1990
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153
Colegrove, Brenda Thies., Schaefer, Henry F.. Protonated disilyne, Si2H+3: Molecular structures, vibrational frequencies, and infrared intensities
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 93, No. 10 (1990), p. 7230-7242
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1990
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154
Shen, Mingzuo., Xie, Yaoming., ... The silyl anion (SiH−3): Harmonic vibrational frequencies and infrared intensities predicted at the SCF, CISD, and CCSD levels of theory with substantial basis sets
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 93, No. 11 (1990), p. 8098-8104
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1990
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155
Goddard, John D.., Schaefer, Henry F.. Formyl fluoride photodissociation: Potential energy surface features of singlet HFCO
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 93, No. 7 (1990), p. 4907-4915
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1990
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156
Seidl, Edward T.., Schaefer, Henry F.. Is there a transition state for the unimolecular dissociation of cyclotetraoxygen (O4)?
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 96, No. 2 (1992), p. 1176-1182
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1992
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157
Seidl, Edward T.., Schaefer, Henry F.. Equilibrium geometry of the HCCN triplet ground state: Carbene or allene? An open-shell coupled cluster study including connected triple excitations
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 96, No. 6 (1992), p. 4449-4452
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1992
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158
Grev, Roger S.., Schaefer, Henry F.. Natural orbitals from single and double excitation configuration interaction wave functions: their use in second-order configuration interaction and wave functions incorporating...
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 96, No. 9 (1992), p. 6850-6856
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1992
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159
Grev, Roger S.., Schaefer, Henry F.. Thermochemistry of CHn, SiHn (n=0–4), and the cations SiH+, SiH2+, and SiH3+: A converged quantum mechanical approach
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 97, No. 11 (1992), p. 8389-8406
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1992
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160
Grev, Roger S.., Schaefer, Henry F.. The remarkable monobridged structure of Si2H2
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 97, No. 11 (1992), p. 7990-7998
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1992