David E Woon

Search results

• 2021

  Theoretical kinetic studies of Venus chemistry. Formation and destruction of SCl, SCl₂, and HSCl

  Woon, D. E., Maffucci, D. M. & Herbst, E., Jan 15 2021, In: Icarus. 354, 114051.

  Research output: Contribution to journal › Article › peer-review

  • Venus (planet)
  • Venus
  • destruction
  • chemistry
  • kinetics
• 2019

  Formation of methyl ketenimine (CH₃CH = C = NH) and ethylcyanide (CH₃CH₂C≡N) isomers through successive hydrogenations of acrylonitrile (CH₂ = CH − C≡N) under interstellar conditions: The role of CH₃C^◦H − C≡N radical in the activation of the cyano group chemistry

  Krim, L., Guillemin, J. C. & Woon, D. E., Mar 13 2019, In: Monthly Notices of the Royal Astronomical Society. 485, 4, p. 5210-5220 11 p.

  Research output: Contribution to journal › Article › peer-review

  • acrylonitriles
  • hydrogenation
  • isomer
  • methylidyne
  • isomers
• 2017

  High level ab initio calculations on ClF_n ⁻ (n = 1–6): Recoupled pair bonding involving a closed-shell central ion

  Chen, L., Woon, D. E. & Dunning, T. H., Sep 15 2017, In: Computational and Theoretical Chemistry. 1116, p. 73-85 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Pair Bond
  • Object Attachment
  • Anions
  • Atoms
  • Excited states
• 2016

  Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group Elements

  Dunning, T. H., Woon, D. E., Xu, L. T., Takeshita, T. Y., Lindquist, B. A. & Leiding, J., Jan 1 2016, In: Annual Reports in Computational Chemistry. 12, p. 81-113 33 p.

  Research output: Contribution to journal › Article › peer-review

  • Electrons
  • Ground state
  • Atoms
  • Molecules
  • Electron
• 2015

  Quantum chemical protocols for modeling reactions and spectra in astrophysical ice analogs: The challenging case of the C⁺ + H₂O reaction in icy grain mantles

  Woon, D. E., Jan 1 2015, In: Physical Chemistry Chemical Physics. 17, 43, p. 28705-28718 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Density functional theory
  • Ice
  • Earth mantle
  • ice
  • astrophysics

• Thom H. Dunning, Jr. Contributions to chemical theory and computing

  Wilson, A. K., Peterson, K. A. & Woon, D. E., Jan 2015, In: Theoretical Chemistry Accounts. 134, 1, 1.

  Research output: Contribution to journal › Editorial › peer-review
• 2014

  Bonding in PF₂Cl, PF₃Cl, and PF₄Cl: Insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model

  Leiding, J., Woon, D. E. & Dunning, T. H., 2014, In: Theoretical Chemistry Accounts. 133, 2, p. 1-9 9 p., 1428.

  Research output: Contribution to journal › Article › peer-review

  • Isomers
  • isomers
  • Phosphorus Compounds
  • phosphorus compounds
  • Excited states

• Effects of ligand electronegativity on recoupled pair bonds with application to sulfurane precursors

  Lindquist, B. A., Woon, D. E. & Dunning, T. H., Jul 31 2014, In: Journal of Physical Chemistry A. 118, 30, p. 5709-5719 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Electronegativity
  • ligands
  • Ligands
  • sulfur fluoride
  • Atoms

• Electronic structure of H₂S, SF₂, and HSF and implications for hydrogen-substituted hypervalent sulfur fluorides

  Lindquist, B. A., Woon, D. E. & Dunning, T. H., Feb 20 2014, In: Journal of Physical Chemistry A. 118, 7, p. 1267-1275 9 p.

  Research output: Contribution to journal › Article › peer-review

  • sulfur fluoride
  • sulfur fluorides
  • sulfur tetrafluoride
  • Electronic structure
  • Fluorine

• Insights into the electronic structure of disulfur tetrafluoride isomers from generalized valence bond theory

  Lindquist, B. A., Engdahl, A. L., Woon, D. E. & Dunning, T. H., Oct 30 2014, In: Journal of Physical Chemistry A. 118, 43, p. 10117-10126 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Isomers
  • Electronic structure
  • isomers
  • electronic structure
  • valence

• The Role of Recoupled Pair Bonding in Hypervalent Molecules

  Woon, D. E. & Dunning, T. H., Jul 8 2014, The Chemical Bond: Chemical Bonding Across the Periodic Table. Wiley-Blackwell, Vol. 9783527333158. p. 49-70 22 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

  • Molecules
  • Covalent bonds
  • Electrons
  • Bond length
  • Sulfur
• 2013

  Bonding in sulfur-oxygen compounds - HSO/SOH and SOO/OSO: An example of recoupled pair π bonding

  Lindquist, B. A., Takeshita, T. Y., Woon, D. E. & Dunning, T. H., Oct 8 2013, In: Journal of Chemical Theory and Computation. 9, 10, p. 4444-4452 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Oxygen Compounds
  • OSO
  • oxygen compounds
  • Sulfur
  • sulfur

• Calculated dipole moments for silicon and phosphorus compounds of astrophysical interest

  Müller, H. S. P. & Woon, D. E., Dec 19 2013, In: Journal of Physical Chemistry A. 117, 50, p. 13868-13877 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Silicon Compounds
  • Phosphorus Compounds
  • phosphorus compounds
  • Dipole moment
  • silicon compounds

• High level ab initio calculations for ClF_n⁺ (n = 1-6) ions: Refining the recoupled pair bonding model

  Chen, L., Woon, D. E. & Dunning, T. H., May 23 2013, In: Journal of Physical Chemistry A. 117, 20, p. 4251-4266 16 p.

  Research output: Contribution to journal › Article › peer-review

  • refining
  • Atoms
  • Refining
  • Ionization potential
  • Ions

• The first row anomaly and recoupled pair bonding in the halides of the late p-block elements

  Dunning, T. H., Woon, D. E., Leiding, J. & Chen, L., Feb 19 2013, In: Accounts of chemical research. 46, 2, p. 359-368 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Atoms
  • Ligands
  • Molecules
  • Excited states
  • Electrons
• 2012

  A quantum chemical study of the formation of cyanide (CN ^-) and acetate (CH ₃COO ^-) ions in astrophysical ices via proton transfer from HCN, HNC, or CH ₃COOH to NH ₃

  Woon, D. E., Mar 15 2012, In: Computational and Theoretical Chemistry. 984, p. 108-112 5 p.

  Research output: Contribution to journal › Article › peer-review

  • isocyanic acid
  • Proton transfer
  • Hydrogen Cyanide
  • hydrocyanic acid
  • cyanides

• Insights into the unusual barrierless reaction between two closed shell molecules, (CH ₃) ₂S + F ₂, and its H ₂S + F ₂ analogue: Role of recoupled pair bonding

  Leiding, J., Woon, D. E. & Dunning, T. H., May 31 2012, In: Journal of Physical Chemistry A. 116, 21, p. 5247-5255 9 p.

  Research output: Contribution to journal › Article › peer-review

  • methylidyne
  • Molecules
  • Molecular beams
  • Potential energy surfaces
  • analogs

• Theoretical studies of the excited doublet states of SF and SCl and singlet states of SF ₂, SFCl, and SCl ₂

  Leiding, J., Woon, D. E. & Dunning, T. H., Feb 16 2012, In: Journal of Physical Chemistry A. 116, 6, p. 1655-1662 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Excited states
  • Isomers
  • Ground state
  • Rydberg states
  • Potential energy surfaces
• 2011

  A theoretical investigation of the plausibility of reactions between ammonia and carbonyl species (Formaldehyde, Acetaldehyde, and Acetone) in interstellar ice analogs at ultracold temperatures

  Chen, L. & Woon, D. E., May 26 2011, In: Journal of Physical Chemistry A. 115, 20, p. 5166-5183 18 p.

  Research output: Contribution to journal › Article › peer-review

  • acetaldehyde
  • Acetaldehyde
  • formaldehyde
  • Ice
  • Acetone

• Bonding and isomerism in SF_{n -1}Cl (n = 1-6): A quantum chemical study

  Leiding, J., Woon, D. E. & Dunning, T. H., Jan 27 2011, In: Journal of Physical Chemistry A. 115, 3, p. 329-341 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Isomers
  • Excited states
  • isomers
  • sulfur fluoride
  • sulfur fluorides

• Bonding in SCl_n (n = 1-6): A quantum chemical study

  Leiding, J., Woon, D. E. & Dunning, T. H., May 12 2011, In: Journal of Physical Chemistry A. 115, 18, p. 4757-4764 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Excited states
  • Substitution reactions
  • substitutes
  • trends
  • symmetry

• Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

  Prascher, B. P., Woon, D. E., Peterson, K. A., Dunning, T. H. & Wilson, A. K., Jan 1 2011, In: Theoretical Chemistry Accounts. 128, 1, p. 69-82 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Electron affinity
  • Alkaline Earth Metals
  • Ionization potential
  • Sodium Fluoride
  • Vibrational spectra

• Hypervalency and recoupled pair bonding in the p-block elements

  Woon, D. E. & Dunning, T. H., Jan 2011, In: Computational and Theoretical Chemistry. 963, 1, p. 7-12 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Pair Bond
  • Object Attachment
  • Molecules
  • Excited states
  • Covalent bonds

• Ion-ice astrochemistry: Barrierless low-energy deposition pathways to HCOOH, CH₃OH, and CO₂ on icy grain mantles from precursor cations

  Woon, D. E., Feb 10 2011, In: Astrophysical Journal. 728, 1

  Research output: Contribution to journal › Article › peer-review

  • formic acid
  • Earth mantle
  • methanol
  • ice
  • cations
• 2010

  A DFT and ab Initio benchmarking study of metal-Alkane interactions and the activation of carbon-hydrogen bonds

  Flener-Lovitt, C., Woon, D. E., Dunning, T. H. & Girolami, G. S., Mar 1 2010, In: Journal of Physical Chemistry A. 114, 4, p. 1843-1851 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Transition metals
  • Hydrogen bonds
  • Methane
  • alkanes
  • Discrete Fourier transforms

• Recoupled pair bonding in PF_n (n=1-5)

  Woon, D. E. & Dunning, T. H., Aug 26 2010, In: Journal of Physical Chemistry A. 114, 33, p. 8845-8851 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Platelet Factor 3
  • Covalent bonds
  • Excited states
  • Electrons
  • Ground state
• 2009

  A comparison between polar covalent bonding and hypervalent recoupled pair bonding in diatomic chalcogen halide species {O,S,Se} {F,Cl,Br}

  Woon, D. E. & Dunning, T. H., Jan 1 2009, In: Molecular Physics. 107, 8-12, p. 991-998 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Chalcogens
  • halides
  • Ground state
  • Electrons
  • Atoms

• Bonding in ClF_n (n = 1-7) Molecules: Further insight into the electronic structure of hypervalent molecules and recoupled pair bonds

  Chen, L., Woon, D. E. & Dunning, T. H., Nov 12 2009, In: Journal of Physical Chemistry A. 113, 45, p. 12645-12654 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Electronic structure
  • Molecules
  • Covalent bonds
  • electronic structure
  • covalent bonds

• Is HO₂⁺ a detectable interstellar molecule?

  Widicus Weaver, S. L., Woon, D. E., Ruscic, B. & McCall, B. J., Jan 1 2009, In: Astrophysical Journal. 697, 1, p. 601-609 9 p.

  Research output: Contribution to journal › Article › peer-review

  • molecules
  • endothermic reactions
  • thermochemistry
  • brightness temperature
  • affinity

• Modeling chemical growth processes in Titan's atmosphere 2. Theoretical study of reactions between C₂H and ethene, propene, 1-butene, 2-butene, isobutene, trimethylethene, and tetramethylethene

  Woon, D. E. & Park, J. Y., Aug 1 2009, In: Icarus. 202, 2, p. 642-655 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Titan atmosphere
  • butenes
  • Titan
  • theoretical study
  • ethylene

• Quantum chemical predictions of the properties of known and postulated neutral interstellar molecules

  Woon, D. E. & Herbst, E., 2009, In: Astrophysical Journal, Supplement Series. 185, 2, p. 273-288 16 p.

  Research output: Contribution to journal › Article › peer-review

  • predictions
  • molecules
  • prediction
  • chemical
  • dipoles

• Theory of hypervalency: Recoupled pair bonding in SF _n (n = 1-6)

  Woon, D. E. & Dunning, T. H., Jul 9 2009, In: Journal of Physical Chemistry A. 113, 27, p. 7915-7926 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Electrons
  • Excited states
  • electrons
  • sulfur tetrafluoride
  • Ground state
• 2008

  A laboratory and theoretical study of silicon hydroxide SiOH

  McCarthy, M. C., Tamassia, F., Woon, D. E. & Thaddeus, P., 2008, In: Journal of Chemical Physics. 129, 18, 184301.

  Research output: Contribution to journal › Article › peer-review

  • Bond length
  • Silicon
  • hydroxide ion
  • hydroxides
  • vibrational states
• 2007

  Electron affinity of NO

  Arrington, C. A., Dunning, T. H. & Woon, D. E., 2007, In: Journal of Physical Chemistry A. 111, 44, p. 11185-11188 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Electron affinity
  • electron affinity
  • Wave functions
  • photodetachment
  • Potential energy

• Quantum chemical evaluation of the astrochemical significance of reactions between S atom and acetylene or ethylene

  Woon, D. E., Nov 28 2007, In: Journal of Physical Chemistry A. 111, 44, p. 11249-11253 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Acetylene
  • ethylene
  • acetylene
  • Atoms
  • evaluation
• 2006

  Ab Initio quantum chemical studies of reactions in astrophysical ices - Reactions involving CH₃OH, CO₂, CO, and HNCO in H ₂CO/NH₃/H₂O ices

  Woon, D. E., Dec 1 2006, ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations. p. 305-314 10 p. (AIP Conference Proceedings; vol. 855).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  • carbon monoxide
  • ice
  • astrophysics
  • formaldehyde
  • Earth mantle

• Modeling chemical growth processes in Titan's atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C₂H) and cyano (CN) radicals at low temperature and pressure

  Woon, D. E., Dec 11 2006, In: Chemical Physics. 331, 1, p. 67-76 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Titan atmosphere
  • Benzene
  • phenylacetylene
  • benzene
  • Addition reactions

• Theoretical modeling of formic acid (HCOOH), formate (HCOO^-), and ammonium-nh₄⁺ vibrational spectra in astrophysical ICES

  Park, J. Y. & Woon, D. E., Sep 10 2006, In: Astrophysical Journal. 648, 2 I, p. 1285-1290 6 p.

  Research output: Contribution to journal › Article › peer-review

  • formic acid
  • formates
  • vibrational spectra
  • astrophysics
  • ammonium
• 2004

  Computational confirmation of the carrier for the "XCN" interstellar ice band: OCN^- charge transfer complexes

  Park, J. Y. & Woon, D. E., Jan 20 2004, In: Astrophysical Journal. 601, 1 II, p. L63-L66

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • ice
  • charge transfer
  • ice environments
  • nitriles
  • substitution

• Photoionization in ultraviolet processing of astrophysical ice analogs at cryogenic temperatures

  Woon, D. E., Jan 1 2004, In: Advances in Space Research. 33, 1, p. 44-48 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Photoionization
  • cryogenic temperature
  • Cryogenics
  • Ice
  • ice

• Photoionization of benzene and small polycyclic aromatic hydrocarbons in ultraviolet-processed astrophysical ices: A computational study

  Woon, D. E. & Park, J. Y., May 20 2004, In: Astrophysical Journal. 607, 1 I, p. 342-345 4 p.

  Research output: Contribution to journal › Article › peer-review

  • polycyclic aromatic hydrocarbons
  • benzene
  • ice
  • photoionization
  • astrophysics

• Theoretical investigation of OCN^- charge-transfer complexes in condensed-phase media: Spectroscopic properties in amorphous ice

  Park, J. Y. & Woon, D. E., Aug 5 2004, In: Journal of Physical Chemistry A. 108, 31, p. 6589-6598 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Cyanates
  • cyanates
  • Charge transfer
  • Solvation
  • Density functional theory
• 2002

  Ab initio quantum chemical studies of reactions in astrophysical ices. 4. Reactions in ices involving HCOOH, CH₂NH, HCN, HNC, NH₃, and H₂O

  Woon, D. E., Mar 12 2002, In: International Journal of Quantum Chemistry. 88, 1, p. 226-235 10 p.

  Research output: Contribution to journal › Article › peer-review

  • isocyanic acid
  • Hydrogen Cyanide
  • hydrocyanic acid
  • Ice
  • ice

• Modeling gas-grain chemistry with quantum chemical cluster calculations. I. Heterogeneous hydrogenation of CO and H₂CO on icy grain mantles

  Woon, D. E., Apr 10 2002, In: Astrophysical Journal. 569, 1 I, p. 541-548 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Earth mantle
  • carbon monoxide
  • hydrogenation
  • chemistry
  • mantle

• Pathways to glycine and other amino acids in ultraviolet-irradiated astrophysical ices determined via quantum chemical modeling

  Woon, D. E., Jun 1 2002, In: Astrophysical Journal. 571, 2 II, p. L177-L180

  Research output: Contribution to journal › Article › peer-review

  • glycine
  • amino acids
  • ice
  • amino acid
  • irradiation
• 2001

  Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH^- and GeH^-

  Woon, D. E. & Beck, D. R., Oct 19 2001, In: Chemical Physics Letters. 347, 1-3, p. 255-260 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Electron affinity
  • Excited states
  • Negative ions
  • electron affinity
  • negative ions

• Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices: 2. Reactions in H₂CO/HCN/HNC/H₂O Ices

  Woon, D. E., Jan 2001, In: Icarus. 149, 1, p. 277-284 8 p.

  Research output: Contribution to journal › Article › peer-review

  • hydrocyanic acid
  • cyanide
  • ice
  • astrophysics
  • hydrogen

• Ab initio quantum chemical studies of reactions in astrophysical ices 3. Reactions of HOCH₂NH₂ formed in H₂CO/NH₃/H₂O ices

  Woon, D. E., Oct 18 2001, In: Journal of Physical Chemistry A. 105, 41, p. 9478-9481 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Ice
  • ice
  • astrophysics
  • Ammonia
  • Amines
• 1999

  Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

  Wilson, A. K., Woon, D. E., Peterson, K. A. & Dunning, T. H., Apr 22 1999, In: Journal of Chemical Physics. 110, 16, p. 7667-7676 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Krypton
  • Gallium
  • krypton
  • Atoms
  • gallium

• Quantum scattering calculations for H₂S-He between 1-600 K in comparison with pressure broadening, shift, and time resolved double resonance experiments

  Ball, C. D., Mengel, M., De Lucia, F. C. & Woon, D. E., Nov 15 1999, In: Journal of Chemical Physics. 111, 19, p. 8893-8903 11 p.

  Research output: Contribution to journal › Article › peer-review

  • pressure broadening
  • Scattering
  • shift
  • cross sections
  • scattering