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