Visualizing the transient electroosmotic flow and measuring the zeta potential of microchannels with a micro-PIV technique
We have demonstrated a transient micro particle image velocimetry (micro-PIV) technique to measure the temporal development of electroosmotic flow in microchannels. Synchronization of different trigge...
We have demonstrated a transient micro particle image velocimetry (micro-PIV) technique to measure the temporal development of electroosmotic flow in microchannels. Synchronization of different trigge...
Atomic-scale rectification at microwave frequency
Microwave of known amplitude and frequency, irradiating the junction of a low temperature scanning tunneling microscope, was found to induce a dc signal. This rectification current is spatially locali...
Microwave of known amplitude and frequency, irradiating the junction of a low temperature scanning tunneling microscope, was found to induce a dc signal. This rectification current is spatially locali...
An ab initio potential surface describing abstraction and exchange for H+CH4
J. Chem. Phys. 124, 021104 (2006); doi:10.1063/1.2162532
Published 11 January 2006
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We report an ab initio-based global potential energy surface for H+CH4 that describes the abstraction and exchange reactions. The PES, which is invariant with respect to any permutation of five H atoms, is a fit to 20 728 electronic energies calculated using the partially spin-restricted coupled-cluster method (RCCSD(T)) with a moderately large basis (aug-cc-pVTZ). A first set of quasiclassical trajectory calculations using this PES are reported for the H+CD4
HD+CD3 reaction at collision energies of 0.65 and 1.52 eV and are compared to experiment and recent direct dynamics calculations done with density functional theory.
©2006 American Institute of Physics
HD+CD3 reaction at collision energies of 0.65 and 1.52 eV and are compared to experiment and recent direct dynamics calculations done with density functional theory.
©2006 American Institute of Physics
| History: | Received 21 November 2005; accepted 7 December 2005; published 11 January 2006 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/124/021104/1 |
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Connotea
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BibSonomy
KEYWORDS and PACS
hydrogen neutral atoms,
atom-molecule reactions,
isotope effects,
organic compounds,
chemical exchanges,
ab initio calculations,
potential energy surfaces,
reaction kinetics theory,
coupled cluster calculations
- 82.30.Hk
Chemical exchanges (substitution, atom transfer, abstraction, disproportionation, and group exchange) - 82.20.Kh
Potential energy surfaces for chemical reactions - 82.20.Ln
Semiclassical theory of reactions and/or energy transfer in chemical kinetics - 82.30.Cf
Atom and radical chemical reactions; chain reactions, molecule-molecule reactions - YEAR: 2006
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (12)
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- T. Wu, H-J. Werner, and U. Manthe,
Science 306, 2227 (2004) , and references therein to earlier potentials. - J. P. Camden, H. A. Bechtel, and R. N. Zare,
Angew. Chem. 115, 5385 (2003) , and references to earlier experiments. - G. J. Germann, Y-D. Huh, and J. J. Valentini, J. Chem. Phys. 96, 1957 (1992).
- J. P. Camden, H. A. Bechtel, D. J. Ankeny Brown, M. R. Martin, R. N. Zare, W. Hu, G. Lendvay, D. Troya, G. C. Schatz,
J. Am. Chem. Soc. 127, 11898 (2005) . - J. P. Camden, W. Hu, H. A. Bechtel, D. J. Ankeny Brown, M. R. Martin, R. N. Zare, G. Lendvay, D. Troya, and G. C. Schatz, J. Phys. Chem. A (in press).
- W. Hu, G. Lendvay, D. Troya, G. C. Schatz, J. P. Camden, H. A. Bechtel, D. J. A. Brown, M. R. Martin, and R. N. Zare, J. Phys. Chem. A (in press).
- H.-J. Werner, P. J. Knowles, M. Schütz et al., MOLPRO, 2002.6, a package of ab initio programs
- X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005).
- Z. Xie, B. J. Braams, and J. M. Bowman J. Chem. Phys. 122, 224307 (2005).
- W. H. Hase, Encyclopedia of Computational Chemistry, edited by N. L. Allinger (Wiley, New York, 1998), pp. 399-407.
- J. Huang J. J. Valentini, and J. T. Muckerman, J. Chem. Phys. 102, 5695 (1995).
- A. Chattopadhyay, S. Tasaki, R. Bersohn, and M. Kawasaki, J. Chem. Phys. 95, 1033 (1991).
