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581 related items for PubMed ID: 19405578

  • 1. Theoretical study of proton tunneling in the excited state of tropolone.
    Wójcik MJ, Boda Ł, Boczar M.
    J Chem Phys; 2009 Apr 28; 130(16):164306. PubMed ID: 19405578
    [Abstract] [Full Text] [Related]

  • 2. Vibration-rotation-tunneling levels of the water dimer from an ab initio potential surface with flexible monomers.
    Leforestier C, van Harrevelt R, van der Avoird A.
    J Phys Chem A; 2009 Nov 05; 113(44):12285-94. PubMed ID: 19476322
    [Abstract] [Full Text] [Related]

  • 3. Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.
    Hammer T, Coutinho-Neto MD, Viel A, Manthe U.
    J Chem Phys; 2009 Dec 14; 131(22):224109. PubMed ID: 20001026
    [Abstract] [Full Text] [Related]

  • 4. The effects of asymmetric motions on the tunneling splittings in formic acid dimer.
    Barnes GL, Sibert EL.
    J Chem Phys; 2008 Oct 28; 129(16):164317. PubMed ID: 19045276
    [Abstract] [Full Text] [Related]

  • 5. Ab initio large-amplitude quantum-tunneling dynamics in vinyl radical: a vibrationally adiabatic approach.
    Nesbitt DJ, Dong F.
    Phys Chem Chem Phys; 2008 Apr 21; 10(15):2113-22. PubMed ID: 18688365
    [Abstract] [Full Text] [Related]

  • 6. Jet cooled spectroscopy of H2DO+: Barrier heights and isotope-dependent tunneling dynamics from H3O+ to D3O+.
    Dong F, Nesbitt DJ.
    J Chem Phys; 2006 Oct 14; 125(14):144311. PubMed ID: 17042594
    [Abstract] [Full Text] [Related]

  • 7. Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.
    Wang Y, Braams BJ, Bowman JM, Carter S, Tew DP.
    J Chem Phys; 2008 Jun 14; 128(22):224314. PubMed ID: 18554020
    [Abstract] [Full Text] [Related]

  • 8. Bound states of the OH(2Pi)-HCl complex on ab initio diabatic potentials.
    Groenenboom GC, Fishchuk AV, van der Avoird A.
    J Chem Phys; 2009 Sep 28; 131(12):124307. PubMed ID: 19791881
    [Abstract] [Full Text] [Related]

  • 9. An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state.
    Burns LA, Murdock D, Vaccaro PH.
    J Chem Phys; 2009 Apr 14; 130(14):144304. PubMed ID: 19368442
    [Abstract] [Full Text] [Related]

  • 10. Theoretical Study of Proton Tunneling in the Imidazole-Imidazolium Complex.
    Boda Ł, Boczar M, Wójcik MJ, Nakajima T.
    J Phys Chem A; 2021 Aug 19; 125(32):6902-6912. PubMed ID: 34350765
    [Abstract] [Full Text] [Related]

  • 11. Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.
    Castro-Palacios JC, Rubayo-Soneira J, Ishii K, Yamashita K.
    J Chem Phys; 2007 Apr 07; 126(13):134315. PubMed ID: 17430040
    [Abstract] [Full Text] [Related]

  • 12. Spectroscopic investigations and potential energy surfaces of the ground and excited electronic states of 1,3-benzodioxan.
    McCann K, Wagner M, Guerra A, Coronado P, Villarreal JR, Choo J, Kim S, Laane J.
    J Chem Phys; 2009 Jul 28; 131(4):044302. PubMed ID: 19655862
    [Abstract] [Full Text] [Related]

  • 13. Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: excited state tunneling splittings in malonaldehyde.
    Hammer T, Manthe U.
    J Chem Phys; 2012 Feb 07; 136(5):054105. PubMed ID: 22320723
    [Abstract] [Full Text] [Related]

  • 14. A detailed experimental and theoretical study of the femtosecond A-band photodissociation of CH(3)I.
    de Nalda R, Durá J, García-Vela A, Izquierdo JG, González-Vázquez J, Bañares L.
    J Chem Phys; 2008 Jun 28; 128(24):244309. PubMed ID: 18601334
    [Abstract] [Full Text] [Related]

  • 15. Ground and asymmetric CO-stretch excited state tunneling splittings in the formic acid dimer.
    Matanović I, Doslić N, Kühn O.
    J Chem Phys; 2007 Jul 07; 127(1):014309. PubMed ID: 17627348
    [Abstract] [Full Text] [Related]

  • 16. The all-Cartesian reaction plane Hamiltonian: formulation and application to the H-atom transfer in tropolone.
    Giese K, Kühn O.
    J Chem Phys; 2005 Aug 01; 123(5):054315. PubMed ID: 16108647
    [Abstract] [Full Text] [Related]

  • 17. Slit discharge IR spectroscopy of a jet-cooled cyclopropyl radical: structure and intramolecular tunneling dynamics.
    Dong F, Davis S, Nesbitt DJ.
    J Phys Chem A; 2006 Mar 09; 110(9):3059-70. PubMed ID: 16509627
    [Abstract] [Full Text] [Related]

  • 18. Quantum tunneling in the midrange vibrational fundamentals of tropolone.
    Redington RL, Redington TE, Sams RL.
    J Phys Chem A; 2006 Aug 10; 110(31):9633-42. PubMed ID: 16884197
    [Abstract] [Full Text] [Related]

  • 19. Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N(2)H(7) (+).
    García-Fernández P, García-Canales L, García-Lastra JM, Junquera J, Moreno M, Aramburu JA.
    J Chem Phys; 2008 Sep 28; 129(12):124313. PubMed ID: 19045029
    [Abstract] [Full Text] [Related]

  • 20. An ab initio study of the CH3I photodissociation. I. Potential energy surfaces.
    Alekseyev AB, Liebermann HP, Buenker RJ, Yurchenko SN.
    J Chem Phys; 2007 Jun 21; 126(23):234102. PubMed ID: 17600399
    [Abstract] [Full Text] [Related]

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