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2158 related items for PubMed ID: 17691756

  • 1.
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  • 2. Adiabatic states derived from a spin-coupled diabatic transformation: semiclassical trajectory study of photodissociation of HBr and the construction of potential curves for LiBr+.
    Valero R, Truhlar DG, Jasper AW.
    J Phys Chem A; 2008 Jun 26; 112(25):5756-69. PubMed ID: 18529041
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  • 3. Single surface beyond Born-Oppenheimer equation for a three-state model Hamiltonian of Na3 cluster.
    Kumar Paul A, Sardar S, Sarkar B, Adhikari S.
    J Chem Phys; 2009 Sep 28; 131(12):124312. PubMed ID: 19791886
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  • 5. Ab initio treatment of the chemical reaction precursor complex Br(2P)-HCN. 1. Adiabatic and diabatic potential surfaces.
    Fishchuk AV, Merritt JM, van der Avoird A.
    J Phys Chem A; 2007 Aug 09; 111(31):7262-9. PubMed ID: 17567108
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  • 6. Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation.
    Ndome H, Eisfeld W.
    J Chem Phys; 2012 Aug 14; 137(6):064101. PubMed ID: 22897249
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  • 7. Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride.
    Valero R, Truhlar DG.
    J Chem Phys; 2006 Nov 21; 125(19):194305. PubMed ID: 17129101
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  • 8. Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions.
    Ben-Nun M, Mills JD, Hinde RJ, Winstead CL, Boatz JA, Gallup GA, Langhoff PW.
    J Phys Chem A; 2009 Jul 02; 113(26):7687-97. PubMed ID: 19552480
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  • 9. Atomic spectral methods for molecular electronic structure calculations.
    Langhoff PW, Boatz JA, Hinde RJ, Sheehy JA.
    J Chem Phys; 2004 Nov 15; 121(19):9323-42. PubMed ID: 15538852
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  • 12. Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene.
    Kleinschmidt M, Tatchen J, Marian CM.
    J Comput Chem; 2002 Jun 15; 23(8):824-33. PubMed ID: 12012359
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  • 14. A time-dependent wave packet study of the vibronic and spin-orbit interactions in the dynamics of Cl((2)P)+H(2)-->HCl(X (1)Sigma(g) (+))+H((2)S) reaction.
    Ghosal S, Mahapatra S.
    J Chem Phys; 2004 Sep 22; 121(12):5740-53. PubMed ID: 15366998
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  • 15. Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam.
    Nangia S, Truhlar DG.
    J Chem Phys; 2006 Mar 28; 124(12):124309. PubMed ID: 16599676
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  • 18. A new method to generate spin-orbit coupled potential energy surfaces: effective relativistic coupling by asymptotic representation.
    Ndome H, Welsch R, Eisfeld W.
    J Chem Phys; 2012 Jan 21; 136(3):034103. PubMed ID: 22280740
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  • 19. New ab initio coupled potential energy surfaces for the Br(2P(3∕2), 2P(1∕2)) + H2 reaction.
    Jiang B, Xie C, Xie D.
    J Chem Phys; 2011 Oct 28; 135(16):164311. PubMed ID: 22047243
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  • 20. Toward spin-orbit coupled diabatic potential energy surfaces for methyl iodide using effective relativistic coupling by asymptotic representation.
    Wittenbrink N, Ndome H, Eisfeld W.
    J Phys Chem A; 2013 Aug 15; 117(32):7408-20. PubMed ID: 23590710
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