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629 related items for PubMed ID: 17064191

  • 1. Study of the C(3P) + OH(X2Pi) --> CO(X1Sigma(g)+) + H(2S) reaction: a fully global ab initio potential energy surface of the X2A' state.
    Zanchet A, Bussery-Honvault B, Honvault P.
    J Phys Chem A; 2006 Nov 02; 110(43):12017-25. PubMed ID: 17064191
    [Abstract] [Full Text] [Related]

  • 2. Study of the C(3P) + OH(X2Pi) --> CO(a3Pi) + H(2S) reaction: fully global ab initio potential energy surfaces of the 12A'' and 14A'' excited states and non adiabatic couplings.
    Zanchet A, Bussery-Honvault B, Jorfi M, Honvault P.
    Phys Chem Chem Phys; 2009 Aug 07; 11(29):6182-91. PubMed ID: 19606328
    [Abstract] [Full Text] [Related]

  • 3. A global ab initio potential energy surface for the X2A' ground state of the Si + OH → SiO + H reaction.
    Dayou F, Duflot D, Rivero-Santamaría A, Monnerville M.
    J Chem Phys; 2013 Nov 28; 139(20):204305. PubMed ID: 24289352
    [Abstract] [Full Text] [Related]

  • 4. Ab initio and analytic intermolecular potentials for Ar-CH(3)OH.
    Tasić U, Alexeev Y, Vayner G, Crawford TD, Windus TL, Hase WL.
    Phys Chem Chem Phys; 2006 Oct 28; 8(40):4678-84. PubMed ID: 17047766
    [Abstract] [Full Text] [Related]

  • 5. Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit.
    Song YZ, Varandas AJ.
    J Chem Phys; 2009 Apr 07; 130(13):134317. PubMed ID: 19355742
    [Abstract] [Full Text] [Related]

  • 6. A theoretical study of H(2) dissociation on (sq.rt(3) x sq.rt(3))R30 degrees CO/Ru(0001).
    Groot IM, Juanes-Marcos JC, Olsen RA, Kroes GJ.
    J Chem Phys; 2010 Apr 14; 132(14):144704. PubMed ID: 20406007
    [Abstract] [Full Text] [Related]

  • 7. Differential cross sections and product energy distributions for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a quasiclassical trajectory method.
    Zanchet A, Halvick P, Bussery-Honvault B, Honvault P.
    J Chem Phys; 2008 May 28; 128(20):204301. PubMed ID: 18513013
    [Abstract] [Full Text] [Related]

  • 8. Repulsive double many-body expansion potential energy surface for the reactions N(4S)+H2<-->NH(X3Sigma-)+H from accurate ab initio calculations.
    Poveda LA, Varandas AJ.
    Phys Chem Chem Phys; 2005 Aug 07; 7(15):2867-73. PubMed ID: 16189605
    [Abstract] [Full Text] [Related]

  • 9. A new reaction path for the C + NO reaction: dynamics on the 4A'' potential-energy surface.
    Abrahamsson E, Andersson S, Marković N, Nyman G.
    Phys Chem Chem Phys; 2008 Aug 14; 10(30):4400-9. PubMed ID: 18654679
    [Abstract] [Full Text] [Related]

  • 10. Multireference configuration interaction calculations for the F(2P)+HCl-->HF+Cl(2P) reaction: a correlation scaled ground state (1 2A') potential energy surface.
    Deskevich MP, Hayes MY, Takahashi K, Skodje RT, Nesbitt DJ.
    J Chem Phys; 2006 Jun 14; 124(22):224303. PubMed ID: 16784270
    [Abstract] [Full Text] [Related]

  • 11. Theoretical investigation of hydrogen bonds between CO and HNF2, H2NF, and HNO.
    Li AY.
    J Phys Chem A; 2006 Sep 21; 110(37):10805-16. PubMed ID: 16970375
    [Abstract] [Full Text] [Related]

  • 12. Global analytical potential energy surfaces for HO2(X2A") based on high-level ab initio calculations.
    Xie D, Xu C, Ho TS, Rabitz H, Lendvay G, Lin SY, Guo H.
    J Chem Phys; 2007 Feb 21; 126(7):074315. PubMed ID: 17328613
    [Abstract] [Full Text] [Related]

  • 13. Cross sections and rate constants for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a quasiclassical trajectory method.
    Zanchet A, Halvick P, Rayez JC, Bussery-Honvault B, Honvault P.
    J Chem Phys; 2007 May 14; 126(18):184308. PubMed ID: 17508804
    [Abstract] [Full Text] [Related]

  • 14. A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X1Sigma+g).
    Li H, Xie D, Guo H.
    J Chem Phys; 2005 Apr 08; 122(14):144314. PubMed ID: 15847529
    [Abstract] [Full Text] [Related]

  • 15. The H(2)O(++) Ground State Potential Energy Surface.
    Bunker PR, Bludsky O, Jensen P, Wesolowski SS, Van Huis TJ, Yamaguchi Y, Schaefer HF.
    J Mol Spectrosc; 1999 Dec 08; 198(2):371-375. PubMed ID: 10547318
    [Abstract] [Full Text] [Related]

  • 16. Characterization of the X2A1, A2B1, and X2Pi electronic states of the Ga2H molecule and the X2A' and A 2A" isomerization transition states connecting the three minima.
    Wang H, Wang S, Yan G, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2006 Jan 28; 124(4):044309. PubMed ID: 16460164
    [Abstract] [Full Text] [Related]

  • 17. A new ab initio potential-energy surface of HO2(X2A") and quantum studies of HO2 vibrational spectrum and rate constants for the H + O2 <--> O + OH reactions.
    Xu C, Xie D, Zhang DH, Lin SY, Guo H.
    J Chem Phys; 2005 Jun 22; 122(24):244305. PubMed ID: 16035755
    [Abstract] [Full Text] [Related]

  • 18. An ab initio potential energy surface and vibrational energy levels of ZnH2.
    Huang ZG, Yu L, Dai YM.
    J Comput Chem; 2010 Apr 15; 31(5):986-93. PubMed ID: 19670227
    [Abstract] [Full Text] [Related]

  • 19. Potential energy surface and unimolecular dynamics of stretched n-butane.
    Lourderaj U, McAfee JL, Hase WL.
    J Chem Phys; 2008 Sep 07; 129(9):094701. PubMed ID: 19044880
    [Abstract] [Full Text] [Related]

  • 20. Correlated ab initio investigations on the intermolecular and intramolecular potential energy surfaces in the ground electronic state of the O2(-)(X2Πg)-HF(X1Σ+) complex.
    Fawzy WM, Elsayed M, Zhang Y.
    J Chem Phys; 2013 Jan 07; 138(1):014304. PubMed ID: 23298038
    [Abstract] [Full Text] [Related]

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