Search Results - "Schaefer III, H.F"

Reactions of ethynyl radicals as a source of C4 and C5 hydrocarbons in Titan's atmosphere by Stahl, F, Schleyer, P.v.R, Schaefer III, H.F, Kaiser, R.I

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Assessing the Viability of the Methylsulfinyl Radical‐Ozone Reaction by Estep, Marissa L., Moore, Kevin B., Schaefer, H. F.

“…Although integral to remote marine atmospheric sulfur chemistry, the reaction between methylsulfinyl radical (CH3SO) and ozone poses challenges to theoretical…”
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Reactions of ethynyl radicals as a source of C 4 and C 5 hydrocarbons in Titan's atmosphere by Stahl, F, Schleyer, P.v.R, Schaefer III, H.F, Kaiser, R.I

“…Crossed molecular beam experiments augmented by electronic structure computations of neutral–neutral reactions of the ethynyl radical (C 2H, X 2 Σ +) with the…”
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Detailed Study of the Water Trimer Potential Energy Surface by Fowler, Joseph E, Schaefer, Henry F. III

“…The potential energy surface of the water trimer has been studied through the use of ab initio quantum mechanical methods. Five stationary points were located,…”
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The [C{sub 6}H{sub 10}]{sup {sm{underscore}bullet}+} hypersurface: The parent radical cation Diels-Alder reaction by Hoffmann, M., Schaefer, H.F. III

“…Various possible reaction pathways between ethene and butadiene radical cation (cis- and trans-), have been investigated at different levels of theory up to…”
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Tetrahydrobenzenes: Singlet-triplet separations and vibrational frequencies by Bettinger, H.F., Schleyer, P.V.R., Schaefer, H.F. III

“…The energies and structures of the three tetradehydrobenzene (C{sub 6}H{sub 2}) isomers (ortho, meta, and para) were studied employing density functional…”
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Are Neutral-Neutral Reactions Effective for the Carbon-Chain Growth of Cyanopolyynes and Polyacetylenes in Interstellar Space? by Fukuzawa, Kaori, Osamura, Yoshihiro, Schaefer III, Henry F

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Tetra-tert-butylethylene:  An Elusive Molecule with a Highly Twisted Double Bond. Can It Be Made by Carbene Dimerization? by Sulzbach, Horst M, Bolton, Evan, Lenoir, Dieter, Schleyer, Paul v. R, Schaefer, Henry F

“…A theoretical evaluation of tetra-tert-butylethylene (1) at the BLYP/DZd level confirms that it should be a stable molecule with a singlet ground state. The…”
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The electron affinities of C{sub 3}O and C{sub 4}O by Rienstra-Kiracofe, J.C., Ellison, G.B., Hoffman, B.C., Schaefer, H.F. III

“…The authors predict the adiabatic electron affinities of C{sub 3}O and C{sub 4}O based on electronic structure calculations, using a large triple-{zeta} basis…”
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Three lowest-lying electronic states of NH{sub 2} by Yamaguchi, Yukio, Hoffman, B.C., Stephens, J.C., Schaefer, H.F. III

“…The three lowest-lying electronic states, {tilde X} {sup 2}B{sub 1}, {tilde A} {sup 2}A{sub 1}, and {tilde B} {sup 2}B{sub 2}, as well as the lowest linear…”
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Difluorodioxirane:  An Unusual Cyclic Peroxide by Kraka, Elfi, Konkoli, Zoran, Cremer, Dieter, Fowler, Joseph, Schaefer, Henry F

“…The surprisingly high stability of the dioxirane CF2O2 (2), its unusual geometry, its infrared spectrum, and NMR chemical shifts are determined and analyzed on…”
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Structure and energetics of isomer of the interstellar molecule C{sub 5}H by Crawford, T.D., Stanton, J.F., Saeh, J.C., Schaefer, H.F. III

“…High-level ab initio methods based on the coupled cluster approximation have been used to study properties of several isomers of the C{sub 5}H radical, a…”
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Exploring the Boundary between Aromatic and Olefinic Character:  Bad News for Second-Order Perturbation Theory and Density Functional Schemes by Sulzbach, Horst M, Schaefer, Henry F, Klopper, Wim, Lüthi, Hans Peter

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The Wolff Rearrangement: The Relevant Portion of the Oxirene-Ketene Potential Energy Hypersurface by Scott, Anthony P, Nobes, Ross H, Schaefer, Henry F, Radom, Leo

“…The portion of the C[sub 2]H[sub 2]O potential energy hypersurface that includes oxirene, formylmethylene, and ketene has been studied with ab initio methods…”
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Methylene: A Paradigm for Computational Quantum Chemistry by Schaefer, Henry F.

“…The year 1970 has been suggested as a starting date for the ``third age of quantum chemistry,'' in which theory takes on not only qualitative but also…”
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Examining Trends in the Tetravalent Character of Group 14 Elements (C, Si, Ge, Sn, Pb) with Acids and Hydroperoxides by Richardson, Nancy A, Rienstra-Kiracofe, Jonathan C, Schaefer, Henry F

“…The shift from tetravalency to divalency in going from carbon to lead chemistry is thought to be one of the most striking periodic properties. Although several…”
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Dimethylcarbene: A Singlet Ground State? by Richards, Claude A, Kim, Seung-Joon, Yamaguchi, Yukio, Schaefer, Henry F

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Singlet Methylcarbene: Equilibrium Geometry or Transition State? by Ma, Buyong, Schaefer, Henry F

“…The isomerization of singlet methylcarbene to ethylene has been studied using ab initio quantum mechanical methods, resulting in high-level theoretical…”
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Highly Aromatic Planar all-cis-[10]Annulene Derivatives by Schleyer, Paul v. R, Jiao, Haijun, Sulzbach, Horst M, Schaefer, Henry F

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A [10]Annulene Isomer May Be Aromatic, After All by Sulzbach, Horst M, Schleyer, Paul v.R, Jiao, Haijun, Xie, Yaoming, Schaefer, Henry F

“…Despite its adherence to Huckel's rule, $LB 10$RB annulene is thought to prefer nonaromatic, nonplanar structures. This seemingly reasonable conclusion is…”
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