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Journal Abstract Search

320 related items for PubMed ID: 12904038

  • 1. Dehydrophenylnitrenes: quartet versus doublet states.
    Bettinger HF, Sander W.
    J Am Chem Soc; 2003 Aug 13; 125(32):9726-33. PubMed ID: 12904038
    [Abstract] [Full Text] [Related]

  • 2. F-loss and H-loss dissociations in low-lying electronic states of the CH3F+ ion studied using multiconfiguration second-order perturbation theory.
    Xi HW, Huang MB, Chen BZ, Li WZ.
    J Phys Chem A; 2005 Oct 13; 109(40):9149-55. PubMed ID: 16332024
    [Abstract] [Full Text] [Related]

  • 3. Theoretical studies on low-lying electronic states of cyanocarbene HCCN and its ionic states.
    Zhao ZX, Zhang HX, Sun CC.
    J Phys Chem A; 2008 Nov 27; 112(47):12125-31. PubMed ID: 18959399
    [Abstract] [Full Text] [Related]

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  • 5. Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.
    Ingels JB, Turney JM, Richardson NA, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2006 Sep 14; 125(10):104306. PubMed ID: 16999525
    [Abstract] [Full Text] [Related]

  • 6. CASSCF/CASPT2 calculation of the low-lying electronic states of the CH3Se neutral radical and its cation.
    Song MX, Zhao ZX, Bai FQ, Liu YJ, Zhang HX, Sun CC.
    J Phys Chem A; 2010 Jul 08; 114(26):7173-8. PubMed ID: 20536214
    [Abstract] [Full Text] [Related]

  • 7. Electronic structure of 1,3,5-triaminobenzene trication and related triradicals: doublet versus quartet ground state.
    Nguyen HM, Dutta A, Morokuma K, Nguyen MT.
    J Chem Phys; 2005 Apr 15; 122(15):154308. PubMed ID: 15945636
    [Abstract] [Full Text] [Related]

  • 8. Theoretical study of low-lying triplet states of aniline.
    Hou XJ, Quan P, Höltzl T, Veszprémi T, Nguyen MT.
    J Phys Chem A; 2005 Nov 17; 109(45):10396-402. PubMed ID: 16833336
    [Abstract] [Full Text] [Related]

  • 9. Low-lying quartet electronic states of nitrogen dioxide.
    Bera PP, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2007 Nov 07; 127(17):174303. PubMed ID: 17994814
    [Abstract] [Full Text] [Related]

  • 10. 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
    [Abstract] [Full Text] [Related]

  • 11. Low-lying triplet states of diphosphene and diphosphinylidene.
    Lu T, Hao Q, Simmonett AC, Evangelista FA, Yamaguchi Y, Fang DC, Schaefer HF.
    J Phys Chem A; 2010 Oct 14; 114(40):10850-6. PubMed ID: 20836526
    [Abstract] [Full Text] [Related]

  • 12. Multireference configuration interaction study of bromocarbenes.
    Standard JM, Steidl RJ, Beecher MC, Quandt RW.
    J Phys Chem A; 2011 Feb 24; 115(7):1243-9. PubMed ID: 21280637
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. Electronic structure of germanium monohydrides Ge(n)H, n = 1-3.
    Gopakumar G, Ngan VT, Lievens P, Nguyen MT.
    J Phys Chem A; 2008 Nov 27; 112(47):12187-95. PubMed ID: 18986124
    [Abstract] [Full Text] [Related]

  • 15.
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  • 16. Quantum chemical characterization of the X((1)A'), a((3)A'') and A((1)A'') states of CHBr and CHI and computed heats of formation for CHI and CI.
    Bacskay GB.
    J Phys Chem A; 2010 Aug 26; 114(33):8625-30. PubMed ID: 20196612
    [Abstract] [Full Text] [Related]

  • 17. Computational studies on the ground and excited states of BrOOBr.
    Li Y, Vo CK.
    J Chem Phys; 2006 May 28; 124(20):204309. PubMed ID: 16774334
    [Abstract] [Full Text] [Related]

  • 18. Cl-loss and H-loss dissociations in low-lying electronic states of the CH3Cl+ ion studied using multiconfiguration second-order perturbation theory.
    Xi HW, Huang MB, Chen BZ, Li WZ.
    J Phys Chem A; 2005 May 19; 109(19):4381-7. PubMed ID: 16833769
    [Abstract] [Full Text] [Related]

  • 19. The electronic structure and energetics of V(+)-benzene half-sandwiches of different multiplicities: Comparative multireference and single-reference theoretical study.
    Polestshuk PM, Dem'yanov PI, Ryabinkin IG.
    J Chem Phys; 2008 Aug 07; 129(5):054307. PubMed ID: 18698900
    [Abstract] [Full Text] [Related]

  • 20. Accurate double many-body expansion potential energy surface for N3((4)A'') from correlation scaled ab initio energies with extrapolation to the complete basis set limit.
    Galvão BR, Varandas AJ.
    J Phys Chem A; 2009 Dec 31; 113(52):14424-30. PubMed ID: 19681622
    [Abstract] [Full Text] [Related]

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