Evelyn M. Goldfield

Recent Publications

· The equilibrium constants for molecular hydrogen adsorption in carbon nanotubes based on iteratively determined nano-confined bound states

Tun Lu, Evelyn M. Goldfield and S. K. Gray

To appear in Special issue of the Journal of Theoretical and Computational Chemistry on Iterative Methods

· Quantum states of molecular hydrogen and its isotopes in single-walled carbon nanotubes

Tun Lu, Evelyn M. Goldfield and S. K. Gray

submitted to J. Phys. Chem, B

· Quantum reactive scattering calculations of cross sections and rate constants for the N(²D) + O₂ (X ³S_g^-) ® O(³P) + NO(X²P) reaction

I. Miquel, M. González, R. Sayós, G, G Balint-Kurti, S. K. Gray and E. M. Goldfield

J. Chem. Phys. 118, 3111 ( 2003)

• A quantum dynamics study of H₂ + OH → H₂O + H employing the Wu-Schatz-Lendvay-Fang-Harding potential function and a four-atom implementation of the real wave packet method

Evelyn M. Goldfield and S. K. Gray

J. Chem. Phys. 117, 1604 (2002)

• Dispersion fitted finite difference method with applications to molecular quantum mechanics,

Stephen K. Gray and Evelyn M. Goldfield
J. Chem Phys. 115 ,  8331 ( 2001).

• Time-dependent quantum mechanical calculations on H + O₂ for total angular momentum J > 0:  Comparing different dynamical approximations,

Anthony J. H. M. Meijer and Evelyn M. Goldfield,
Phys. Chem. Chem. Phys 3 , 2811 (2001).

• The highly excited bound and low-lying resonance staes of H₂O

Stephen K. Gray and Evelyn M. Goldfield
J. Phys. Chem. A, 105,  2634 (2001)

• Coriolis-coupled quantum dynamics for O(¹D) + H₂ --> OH + H

Thomas E. Carroll and Evelyn M. Goldfield,
J. Phys. Chem. A,  105,  2251 (2001)

• Dynamics of the H + O₂ --> O + OH reaction: Accurate quantum mechanical and experimental absolute reaction cross sections,

 Mohammed Abu Bajeh, Evelyn M. Goldfield, Alexander Hanf, Christoph Kappel, Anthony J. H. M. Meijer, Hans-Robert Volpp, and Jürgen Wolfrum.
J. Phys. Chem. A,  105,  3359 (2001)

• Time-dependent quantum mechanical calculations on H + O₂ for total angular momentum J > 0 III: Total Cross sections,

Evelyn M. Goldfield and Anthony J. H. M. Meijer,
J. Chem. Phys.  113, 11055 (2000)
[gzipped PS (US-lett)].[PDF].[HTML for browsing]

Parallel strategies for four-atom quantum dynamics calculations,

Evelyn M Goldfield,
Comput. Phys. Comun. 128, 178 (2000)

• Helicity decoupled quantum dyamics and capture model cross sectins for O(1D) +H2 -> OH + H

 Stephen K. Gray, Evelyn M. Goldfield, George C. Schatz and Gabriel G. Balint-Kurti,
 Phys. Chem. Chem. Phys., 1, 1141 (1999)

• Time-dependent quantum mechanical calculations on H + O₂ for total angular momentum J > 0 II: On the importance of Coriolis coupling.

Anthony J. H. M. Meijer and Evelyn M. Goldfield,
J. Chem. Phys. 110, 870 (1999).(last update 12 Oct 1998)
[gzipped PS (US-lett)].[HTML for browsing]

• Flux analysis for calculating reaction probabilities with real wave packets,

Anthony J. H. M. Meijer, Evelyn M. Goldfield, Stephen K. Gray, and Gabriel G. Balint-Kurti,
Chem. Phys. Lett. 293, 270 (1998).
[gzipped PS (US-lett)].[HTML for browsing]

• Time dependent quantum mechanical calculations on H + O₂ for total angular momentum J > 0,

Anthony J. H. M. Meijer and Evelyn M. Goldfield,
J. Chem. Phys. 108, 5404 (1998).
[gzipped PS (A4)].[gzipped PS (US-lett)].[HTML for browsing]
Proof for Eq. (13) in above article. (Last update 8 May 1998)

• Quantum reactive scattering of O(¹D) + H₂ and O(¹D) + HD,

Gabriel G. Balint-Kurti,  Ana I. Golzalez, Evelyn M. Golfield and Stephen K. Gray,
Faraday Discuss. 110, 169 (1998)

• Quantum dynamics of the trimethylene biradical. Stereomutation of cyclopropane and unimolecular decay,

(HTML for Browsing) (gzipped PS for download).
Evelyn M. Goldfield,
Faraday Discuss. 110, 185 (1998)

• Vibrational predissociation from different asymetric rotor levels: Full dimensional quantum dynamics for ArI₂  with toal angular momentum J = 10,

Evelyn M. Goldield and Stephen K. Gray,
Chem. Phys. Lett. 276, 1 (1997)

• Total angular mmentum and decay of unimolecular resonances: IVR-mediated vibrational predissociaton,

Evelyn M. Goldfield and Stephen K.  Gray,
J. Chem. Soc., Faraday Trans. 93,  909 (1997)

• Quantum Dynamics study of the Cl^- + CH₃Br  S_N2 reaction,

Haobin Wang, Evelyn M. Goldfield and William L. Hase,
J. Chem. Soc., Faraday Trans. 93,  737 (1997)

• Mapping Coriolis-coupled quantum dynamis onto parallel computer archetectures,

E. M. Goldfield and Stephen. K. Gray,
Comput. Phys. Commun.  98, 1 (1996)

• Quantum dynamics of a planar model for the complex forming OH + CO -> H + CO2 reaction,

Evelyn M. Goldfield,  Stephen K. Gray and George C. Schatz,
J. Chem. Phys. 102, 8807 (1995)

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