Other Publications
( pdf file available by request)
  1. Chen, L., WOON, D. E., & Dunning, T. H., Jr. 2017. "High level ab initio calculations on ClFn– (n=1-6): Recoupled pair bonding involving a closed-shell central ion." Comp. Theor. Chem. 116, 73-85.
    10.1016/j.comptc.2017.01.023   

  2. Dunning, T. H., Jr., WOON, D . E., Xu, L. T., Takeshita, T. Y., Lindquist, B. A., & Leiding J. 2016. "Recoupled pair bonding: Unifying the theory of valence for the main group elements." Annu. Rep. Comp. Chem. 12, 81-113.
    10.1016/bs.arcc.2016.02.002   

  3. Lindquist, B. A., Engdahl, A. L., WOON, D. E., & Dunning, T. H. Jr. 2014. "Insights into the electronic structure of disulfur tetrafluoride isomers from generalized valence bond theory." J. Phys. Chem. A 118, 10117-10126.
    10.1021/jp5085444   

  4. Lindquist, B. A., WOON, D. E., & Dunning, T. H. Jr. 2014. "Effects of ligand electronegativity on recoupled pair bonds with application to sulfurane precursors." J. Phys. Chem. A 118, 5709-5719.
    10.1021/jp503982e   

  5. WOON, D..E & Dunning, T. H. Jr. 2014. "The Role of Recoupled Pair Bonding in Hypervalent Molecules." In The Chemical Bond : Chemical Bonding Across the Periodic Table (G. Frenking & S. Shaik, Eds.), Wiley-VCH, Chapter 3, 49-70.
    10.1002/9783527664658.ch3   

  6. Lindquist, B. A., WOON, D. E., & Dunning, T. H. Jr. 2014. "Electronic structure of H2S, SF2, and HSF and implications for hydrogen-substituted hypervalent sulfur fluorides." J. Phys. Chem. A 118, 1267-1275.
    10.1021/jp412624h   

  7. Leiding, J., WOON, D. E., & Dunning, T. H., Jr. 2013. "Bonding in PF2Cl, PF3Cl, and PF4Cl: Insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model." Theor. Chem. Acct. 133, 1428.
    10.1007/s00214-013-1428-7   

  8. Lindquist, B. A., Takeshita, T. Y., WOON, D. E., & Dunning, T. H., Jr. 2013. "Bonding in Sulfur-Oxygen compounds—HSO/SOH and SOO/OSO: An example of recoupled pair π bonding." J. Chem. Theory Comput. 9, 4444-4452.
    10.1021/ct4006536   

  9. Chen, L., WOON, D. E., & Dunning, T. H., Jr. 2013. "High level ab initio calculations for ClFn+ (n = 1–6) ions: Refining the recoupled pair bonding model." J. Phys. Chem. A 117, 4251-4266.
    10.1021/jp312103v   

  10. Dunning, T. H., Jr., WOON, D. E., Leiding, J., & Chen, L. 2013. "The first row anomaly and recoupled pair bonding in the halides of the late p-block elements." Acc. Chem. Res. 46, 359-368.
    10.1021/ar300154a   

  11. Leiding, J., WOON, D. E., & Dunning, T. H., Jr. 2012. "Insights into the unusual barrierless reaction between two closed shell molecules, (CH3)2S + F2, and its H2S+F2 analog: Role of recoupled pair bonding." J. Phys. Chem. A 116, 5247-5255. 10.1021/jp303223r   

  12. Leiding, J., WOON, D. E., & Dunning, T. H., Jr. 2012. "Theoretical studies of the excited doublet states of SF and SCl and singlet states of SF2, SFCl and SCl2." J. Phys. Chem. A 116, 1655-1662.
    10.1021/jp210092d   

  13. Leiding, J., WOON, D. E., & Dunning, T. H., Jr. 2011. "Bonding in SCln (n = 1-6): A quantum chemical study." J. Phys. Chem. A 115, 4757-4764.
    10.1021/jp2004024   

  14. Prascher, B. P., WOON, D. E., Peterson, K. A., Dunning, T. H., Jr., & Wilson, A. K. 2011. "Gaussian basis sets for correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg." Theor. Chem. Acct., 128, 69-82.
    10.1007/s00214-010-0764-0   

  15. Leiding, J., WOON, D. E., & Dunning, T. H., Jr. 2011. "Bonding and isomerism in SFn-1Cl (n = 1-6): A quantum chemical Study." J. Phys. Chem 115, 329-341.
    10.1021/jp107916c   

  16. WOON, D. E. & Dunning, T. H., Jr. 2011. "Hypervalency and recoupled pair bonding in the p-block elements." Comp. Theor. Chem. 963, 7-12.
    10.1016/j.comptc.2010.10.003   

  17. WOON, D. E. & Dunning, T. H., Jr. 2010. "Recoupled pair bonding in PFn (n = 1-5)." J. Phys. Chem. A 114, 8845-8851.
    10.1021/jp102236a   

  18. Flener-Lovitt, C., WOON, D. E., Dunning, T. H., Jr., & Girolami, G. S. 2010. "A DFT and ab initio study of metal-alkane interactions and the activation of carbon-hydrogen bonds." J. Phys. Chem. A 114, 1843-1851.
    10.1021/jp9058033   

  19. Chen, L., WOON, D. E., & Dunning, T. H., Jr. 2009. "Bonding in ClFn (n=1-7) molecules: Further insight into the electronic structure of hypervalent molecules and recoupled pair bonds." J. Phys. Chem. A 113, 12645-12654.
    10.1021/jp905064v   

  20. WOON, D. E. & Dunning, T. H., Jr. 2009. "The theory of hypervalency: Recoupled pair bonding in SFn (n=1-6)." J. Phys. Chem. A 113, 7915-7926.
    10.1021/jp901949b   

  21. WOON, D. E. & Dunning, T. H., Jr. 2009. "A comparison between polar covalent and hypervalent recoupled pair bonding in diatomic chalcogen halide species {O,S,Se} x {F,Cl,Br}." Mol. Phys. 107, 991-998.
    10.1080/00268970802712431   

  22. Arrington, C. A., Dunning, T. H., Jr., & WOON, D. E. 2007. "Electron affinity of NO." J. Phys. Chem. A 111, 11185-11188.
    10.1021/jp075093m   

  23. WOON, D. E. & Beck, D. R. 2001. "Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH- and GeH-." Chem. Phys. Lett. 347, 255-260.
    10.1016/S0009-2614(01)01028-4   

  24. Ball, C. D., Mengel, M., De Lucia, F. C., & WOON, D. E. 1999. "Quantum scattering calculations for H2S-He between 1-600 K in comparison with pressure broadening, shift, and time resolved double resonance experiments." J. Chem. Phys. 111, 8893-8903.
    10.1063/1.480234   

  25. Wilson, A. K., WOON, D. E., Peterson, K. A., & Dunning, T. H., Jr. 1999. "Gaussian basis sets for correlated molecular calculations. IX. The atoms gallium through krypton." J. Chem. Phys. 110, 7667-7676.
    10.1063/1.478678   

  26. van Mourik, T., Wilson, A. K., Peterson, K. A., WOON, D. E., & Dunning, T. H., Jr. 1999. "The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets." Adv. Quant. Chem. 31, 105-133.

  27. WOON, D. E. & Loew, G. H. 1998. "An ab initio model system investigation of the proposed mechanism for the activation of peroxidases. Cooperative catalytic contributions from the ion and microsolvent water." J. Phys. Chem. A 102, 10380-10384.
    10.1021/jp9829896   

  28. WOON, D. E., Peterson, K. A., & Dunning, T. H., Jr. 1998. "Benchmark calculations with correlated molecular wave functions. XI. The weakly bound complexes Ar-H2 and Ar-HCl." J. Chem. Phys. 109, 2233-2241.
    10.1063/1.476510   

  29. Peterson, K. A., Wilson, A. K., WOON, D. E., & Dunning, T. H., Jr. 1997. "Benchmark calculations with correlated molecular wave functions. XII. Core correlation effects on humonuclear diatomics containing B-F." Theor. Chem. Acc. 97, 251-259.
    10.1007/s002140050259   

  30. WOON, D. E. 1997. "A correlated ab initio study of the A 2PI <- X 2SIGMA+ transition in MgCCH." Chem. Phys. Lett. 274, 299-305.
    10.1016/S0009-2614(97)00636-2   

  31. Derecskei-Kovacs, A., Marynick, D. S., & WOON, D. E. 1997. "Nonempirical wave functions for very large molecules. II. The PRDDO/M/FCP method." Int. J. Quantum Chem. 61, 67-76.
        10.1002/(SICI)1097-461X(1997)61:1<67::AID-QUA8>3.0.CO;2-2

  32. WOON, D. E. 1996. "A correlated ab initio study of the X 2A 1 and A 2E states of MgCH3." J. Chem. Phys. 104, 9495-9498.
    10.1063/1.471692   

  33. WOON, D. E., Dunning, T. H., Jr., & Peterson, K. A. 1996. "An ab initio investigation of the N2-HF complex: Accurate structure and energetics." J. Chem. Phys. 104, 5883-5891.
    10.1063/1.471320   

  34. WOON, D. E. & Dunning, T. H., Jr. 1995. "Gaussian basis sets for use in correlated molecular calculations. V. Core-valence sets for boron through neon." J. Chem. Phys. 103, 4572-4585.
    10.1063/1.470645   

  35. Feller, D., Glendening, E. D., WOON, D. E., & Feyereisen, M. W. 1995. "An extended basis set ab initio study of alkali metal cation-water clusters." J. Chem. Phys. 103, 3526-3541.
    10.1063/1.470237   

  36. WOON, D. E. & Dunning, T. H., Jr. 1995. "The pronounced effect of microsolvation on diatomic alkali halides: ab initio modeling of MX(H2O)n for M={Li,Na}, X={F,Cl}, and n=1-3." J. Am. Chem. Soc. 117, 1090-1097.
    10.1021/ja00108a027   

  37. WOON, D. E. & Dunning, T. H., Jr. 1994. "Benchmark calculations with correlated molecular wave functions. VI. Second row A2 and first row/second row AB diatomic molecules." J. Chem. Phys. 101, 8877-8893.
    10.1063/1.468080   

  38. WOON, D. E. 1994. "Ab initio modeling of (LiF)2 and (LiF)2(H2O)." J. Phys. Chem. 98, 8831-8833.
    10.1021/j100087a003   

  39. Peterson, K. A., WOON, D. E., & Dunning, T. H., Jr. 1994. "Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H + H2 -> H2 + H reaction." J. Chem. Phys. 100, 7410-7415.
    10.1063/1.466884   

  40. WOON, D. E. & Dunning, T. H., Jr. 1994. "Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties." J. Chem. Phys. 100, 2975-2988.
    10.1063/1.466439   

  41. WOON, D. E. 1994. "Benchmark calculations with correlated molecular wave functions. V. The determination of accurate ab initio intermolecular potentials for He2, Ne2, and Ar2." J. Chem. Phys. 100, 2838-2850.
    10.1063/1.466478   

  42. WOON, D. E. & Dunning, T. H., Jr. 1993. "Calculation of the electron affinities of the second row atoms: Al-Cl." J. Chem. Phys. 99, 3730-3737.
    10.1063/1.466148   

  43. WOON, D. E. & Dunning, T. H., Jr. 1993. "Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides." J. Chem. Phys. 99, 1914-1929.
    10.1063/1.465306   

  44. WOON, D. E. 1993. "Accurate modeling of intermolecular forces: A systematic Moller-Plesset study of the argon dimer using correlation consistent basis sets." Chem. Phys. Lett. 204, 29-35.
    10.1016/0009-2614(93)85601-J   

  45. WOON, D. E. & Dunning, T. H., Jr. 1993. "Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon." J. Chem. Phys. 98, 1358-1371.
    10.1063/1.464303   

  46. WOON, D. E., Marynick, D. S., & Estreicher, S. K. 1992. "Titanium and copper in Si: Barriers for diffusion and interactions with hydrogen." Phys. Rev. B 45, 13383-13389.
    10.1103/PhysRevB.45.13383   

  47. WOON, D. E., Zeng, P., & Beck, D. R. 1990. "Ab initio potentials and pressure second virial coefficients for CH4-H2O and CH4-H2S." J. Chem. Phys. 93, 7808-7812.
    10.1063/1.459362   

  48. WOON, D. E. & Beck, D. R. 1990. "Ab initio potentials for (H2S)2, including studies of effects from third-order many-body perturbation theory and three-body nonadditivity." J. Chem. Phys. 92, 3605-3609.
    10.1063/1.457868   

Homepage CV Astrochemistry
Publications 		Science
Links 		Personalia

Updated 18 May 2019