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Henry F. Schaefer

Veröffentlichungen von Henry F. Schaefer zu Scheiner, Andrew C.. ->
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 Scheiner, Andrew C..
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1
Scheiner, Andrew C.. Cyclopentadienylideneketene: theoretical consideration of an infrared spectrum frequently mistaken for that of benzyne
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 114, No. 12 (1992), p. 4758-4762
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1992
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2
Scheiner, Andrew C.. The ~X1A1 and ~a3B2 states of o-benzyne: a theoretical characterization of equilibrium geometries, harmonic vibrational frequencies, and the singlet-triplet energy gap
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 111, No. 9 (1989), p. 3118-3124
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1989
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3
Scheiner, Andrew C.. Mechanism of the photodissociation of s-tetrazine: a unimolecular triple dissociation
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 108, No. 26 (1986), p. 8160-8162
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1986
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4
Scheiner, Andrew C.. Why the energetic minimum aluminum vinylidene is not observed in low-temperature aluminum + acetylene reactions
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 107, No. 15 (1985), p. 4451-4453
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1985
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5
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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6
Allen, Thomas L.. Theoretical studies of borylphosphine, its conjugate base, and the lithium salt of its conjugate base. The use of orbital kinetic energies to determine the origin of the driving...
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 29, No. 10 (1990), p. 1930-1936
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1990
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7
Allen, Thomas L.. Theoretical studies of diphosphene and diphosphinylidene. 2. Some unusual features of the radical cations and anions
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 94, No. 20 (1990), p. 7780-7784
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1990
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8
Scheiner, Andrew C.., Baker, Jon., ... Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn - Sham equation using several density functionals
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 18 (6. 1997), p. 775-795
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1997
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9
Allen, Thomas L.. Theoretical studies of diphosphene and diphosphinylidene in their closed-shell states, low-lying open-shell singlet and triplet states, and transition states. Search for a...
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 108, No. 24 (1986), p. 7579-7588
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1986
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10
Lee, Timothy J.., Handy, Nicholas C.., ... The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 85, No. 7 (1986), p. 3930-3938
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1986
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11
Scuseria, Gustavo E.., Scheiner, Andrew C.., ... The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 5 (1987), p. 2881-2890
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1987
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12
Scheiner, Andrew C.., Scuseria, Gustavo E.., ... Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 87, No. 9 (1987), p. 5361-5373
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1987
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13
Besler, Brent H.., Scuseria, Gustavo E.., ... A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 89, No. 1 (1988), p. 360-366
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1988
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14
Frisch, Michael J.., Scheiner, Andrew C.., ... The malonaldehyde equilibrium geometry: A major structural shift due to the effects of electron correlation
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 82, No. 9 (1985), p. 4194-4198
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1985
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15
Scuseria, Gustavo E.., Lee, Timothy J.., ... Ordering of the O–O stretching vibrational frequencies in ozone
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 10 (1989), p. 5635-5637
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1989
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16
Scuseria, Gustavo E.., Scheiner, Andrew C.., ... Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and...
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 32 (S21. 1987), p. 495-501
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1987
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17
Grev, Roger S.. Relative energies of silaethylene and methylsilylene
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 110, No. 22 (1988), p. 7337-7339
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1988