Other Publications ( pdf file available by request)
  1. Leiding, J., WOON, D. E., and 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, accepted for publication.

  2. Leiding, J., WOON, D. E., and 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   

  3. Leiding, J., WOON, D. E., and 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   

  4. Prascher, B. P., WOON, D. E., Peterson, K. A., Dunning, T. H., Jr., and 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   

  5. Leiding, J., WOON, D. E., and 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   

  6. WOON, D. E. and 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   

  7. 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   

  8. 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   

  9. 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   

  10. 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   

  11. 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   

  12. 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   

  13. 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   

  14. 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   

  15. 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   

  16. 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.

  17. 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   

  18. 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   

  19. 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   

  20. 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   

  21. 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

  22. 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   

  23. 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   

  24. 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   

  25. 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   

  26. 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   

  27. 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   

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

  29. 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   

  30. 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   

  31. 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   

  32. 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   

  33. 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   

  34. 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   

  35. 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   

  36. 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   

  37. 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   

  38. 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    10.1063/1.458610   

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Updated 7 May 2012