David E Woon

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

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

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

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

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., Jan 1 2014, In : Theoretical Chemistry Accounts. 133, 2, p. 1-9 9 p.

Research output: Contribution to journal › Article

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Woon, D. E. & Herbst, E., Dec 28 2009, In : Astrophysical Journal, Supplement Series. 185, 2, p. 273-288 16 p.

Research output: Contribution to journal › Article

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

2008

A laboratory and theoretical study of silicon hydroxide SiOH

McCarthy, M. C., Tamassia, F., Woon, D. E. & Thaddeus, P., Nov 25 2008, In : Journal of Chemical Physics. 129, 18, 184301.

Research output: Contribution to journal › Article

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

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

2006

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

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

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

Research output: Contribution to journal › Article

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

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

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

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

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

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

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

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

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

Research output: Contribution to journal › Article

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

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

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

1998

An ab initio model system investigation of the proposed mechanism for activation of peroxidases: Cooperative catalytic contributions from the ion and microsolvent water

Wood, D. E. & Loew, G. H., Dec 10 1998, In : Journal of Physical Chemistry A. 102, 50, p. 10380-10384 5 p.

Research output: Contribution to journal › Article

Benchmark calculations with correlated molecular wave functions. IX. the weakly bound complexes Ar-H₂ and Ar-HCl

Woon, D. E., Peterson, K. A. & Dunning, T. H., Dec 1 1998, In : Journal of Chemical Physics. 109, 6, p. 2233-2241 9 p.

Research output: Contribution to journal › Article

The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets

Van Mourik, T., Wilson, A. K., Peterson, K. A., Woon, D. E. & Dunning, T. H., Dec 1 1998, In : Advances in Quantum Chemistry. 31, C, p. 105-135 31 p.

Research output: Contribution to journal › Article

1997

A correlated ab initio study of the Ã²Π ← Χ̃ ²Σ⁺ transition in MgCCH

Woon, D. E., Aug 1 1997, In : Chemical Physics Letters. 274, 1-3, p. 299-305 7 p.

Research output: Contribution to journal › Article