The OH radical-H2O molecular interaction potential.
作者： Shiyu Du , Joseph S. Francisco , Gregory K. Schenter , Tzvetelin D. Iordanov , Bruce C. Garrett
DOI: 10.1063/1.2200701
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摘要: The OH radical is one of the most important oxidants in atmosphere due to its high reactivity. study hydrogen-bonded complexes with water molecules a topic significant current interest. In this work, we present development new analytical functional form for interaction potential between rigid and H2O molecules. To do fit selected set level ab initio data. Since there low-lying excited state H2O∙OH complex, impact on chemical behavior can be very important. We perform energy surface scan using CCSD(T)/aug-cc-pVTZ electronic structure theory both ground states. model physics unpaired electron radical, develop tensor polarizability generalization Thole-type all-atom polarizable which effectively describes g...
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Peter Vassilev, Manuel J. Louwerse, Evert Jan Baerends, Ab initio molecular dynamics simulation of the OH center dot radical in liquid water Chemical Physics Letters. ,vol. 398, pp. 212- 216 ,(2004) , 10.1016/J.CPLETT.2004.09.056
Sotiris S. Xantheas, Christian J. Burnham, Robert J. Harrison, Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles Journal of Chemical Physics. ,vol. 116, pp. 1493- 1499 ,(2002) , 10.1063/1.1423941
R. A. Kendall, thom H. Dunning, Jr., Robert J. Harrison, Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions Journal of Chemical Physics. ,vol. 96, pp. 6796- 6806 ,(1992) , 10.1063/1.462569
Yudong Wu, Christopher J. Mundy, Michael E. Colvin, Roberto Car, On the Mechanisms of OH Radical Induced DNA-Base Damage: A Comparative Quantum Chemical and Car−Parrinello Molecular Dynamics Study† Journal of Physical Chemistry A. ,vol. 108, pp. 2922- 2929 ,(2004) , 10.1021/JP0363592
R. L. Mauldin, S. Madronich, S. J. Flocke, F. L. Eisele, G. J. Frost, A. S. H. Prevot, New insights on OH: Measurements around and in clouds Geophysical Research Letters. ,vol. 24, pp. 3033- 3036 ,(1997) , 10.1029/97GL02983
George S. Fanourgakis, Edoardo Aprà, Wibe A. de Jong, Sotiris S. Xantheas, High-level ab initio calculations for the four low-lying families of minima of(H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks The Journal of Chemical Physics. ,vol. 122, pp. 134304- ,(2005) , 10.1063/1.1864892
Julia M. Khalack, Alexander P. Lyubartsev, Solvation Structure of Hydroxyl Radical by Car−Parrinello Molecular Dynamics Journal of Physical Chemistry A. ,vol. 109, pp. 378- 386 ,(2005) , 10.1021/JP0461807
Daniel P. Schofield, Henrik G. Kjaergaard, High-levelab initiostudies of the electronic excited states of the hydroxyl radical and water–hydroxyl complex The Journal of Chemical Physics. ,vol. 120, pp. 6930- 6934 ,(2004) , 10.1063/1.1687335
Christian J. Burnham, Sotiris S. Xantheas, Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface Journal of Chemical Physics. ,vol. 116, pp. 1479- 1492 ,(2002) , 10.1063/1.1423940
Peter J. Knowles, Hans-Joachim Werner, An efficient method for the evaluation of coupling coefficients in configuration interaction calculations Chemical Physics Letters. ,vol. 145, pp. 514- 522 ,(1988) , 10.1016/0009-2614(88)87412-8