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216 related items for PubMed ID: 16834279

  • 1. Accurate global potential energy surface and reaction dynamics for the ground state of HgBr2.
    Balabanov NB, Shepler BC, Peterson KA.
    J Phys Chem A; 2005 Oct 06; 109(39):8765-73. PubMed ID: 16834279
    [Abstract] [Full Text] [Related]

  • 2. Hg+Br-->HgBr recombination and collision-induced dissociation dynamics.
    Shepler BC, Balabanov NB, Peterson KA.
    J Chem Phys; 2007 Oct 28; 127(16):164304. PubMed ID: 17979335
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. 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
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  • 8. Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics.
    Shepler BC, Braams BJ, Bowman JM.
    J Phys Chem A; 2007 Aug 30; 111(34):8282-5. PubMed ID: 17676724
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  • 9. Ab initio thermochemistry involving heavy atoms: an investigation of the reactions Hg + IX (X = I, Br, Cl, O).
    Shepler BC, Balabanov NB, Peterson KA.
    J Phys Chem A; 2005 Nov 17; 109(45):10363-72. PubMed ID: 16833332
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  • 10. Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction.
    Czakó G, Shepler BC, Braams BJ, Bowman JM.
    J Chem Phys; 2009 Feb 28; 130(8):084301. PubMed ID: 19256605
    [Abstract] [Full Text] [Related]

  • 11. Accurate double many-body expansion potential energy surface for ground-state HS2 based on ab initio data extrapolated to the complete basis set limit.
    Song YZ, Varandas AJ.
    J Phys Chem A; 2011 Jun 02; 115(21):5274-83. PubMed ID: 21557631
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  • 12. Potential energy surface for ground-state H2S via scaling of the external correlation, comparison with extrapolation to complete basis set limit, and use in reaction dynamics.
    Song YZ, Caridade PJ, Varandas AJ.
    J Phys Chem A; 2009 Aug 13; 113(32):9213-9. PubMed ID: 19624111
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  • 13. An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.
    Zhou S, Li Z, Xie D, Lin SY, Guo H.
    J Chem Phys; 2009 May 14; 130(18):184307. PubMed ID: 19449921
    [Abstract] [Full Text] [Related]

  • 14. Collision energy dependence of the O(1D) + HCl --> OH + Cl(2P) reaction studied by crossed beam scattering and quasiclassical trajectory calculations on ab initio potential energy surfaces.
    Kohguchi H, Suzuki T, Nanbu S, Ishida T, Mil'nikov GV, Oloyede P, Nakamura H.
    J Phys Chem A; 2008 Feb 07; 112(5):818-25. PubMed ID: 18189375
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  • 15. 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
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  • 16. Characterization of the HSiN_HNSi system in its electronic ground state.
    Lind MC, Pickard FC, Ingels JB, Paul A, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2009 Mar 14; 130(10):104301. PubMed ID: 19292528
    [Abstract] [Full Text] [Related]

  • 17. Photochemical reactions of the low-lying excited states of formaldehyde: T1/S0 intersystem crossings, characteristics of the S1 and T1 potential energy surfaces, and a global T1 potential energy surface.
    Zhang P, Maeda S, Morokuma K, Braams BJ.
    J Chem Phys; 2009 Mar 21; 130(11):114304. PubMed ID: 19317536
    [Abstract] [Full Text] [Related]

  • 18. New molecular species of potential interest to atmospheric chemistry: isomers on the [H, S2, Br] potential energy surface.
    de Oliveira-Filho AG, Aoto YA, Ornellas FR.
    J Phys Chem A; 2009 Feb 19; 113(7):1397-402. PubMed ID: 19146472
    [Abstract] [Full Text] [Related]

  • 19. Photochemistry of HgBr(2) in methanol investigated using time-resolved X-ray liquidography.
    Jun S, Lee JH, Kim J, Kim J, Kim KH, Kong Q, Kim TK, Lo Russo M, Wulff M, Ihee H.
    Phys Chem Chem Phys; 2010 Oct 07; 12(37):11536-47. PubMed ID: 20689877
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  • 20. A new ab initio potential-energy surface for NH2(X 2A") and quantum studies of NH2 vibrational spectrum and rate constant for the N(2D)+H2-->NH+H reaction.
    Zhou S, Xie D, Lin SY, Guo H.
    J Chem Phys; 2008 Jun 14; 128(22):224316. PubMed ID: 18554022
    [Abstract] [Full Text] [Related]

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