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378 related items for PubMed ID: 15638667

  • 1. Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2Pi g-C2Deltag and X2Pi g-D2Deltag transitions.
    Ramírez-Solís A, Daudey JP.
    J Chem Phys; 2005 Jan 01; 122(1):14315. PubMed ID: 15638667
    [Abstract] [Full Text] [Related]

  • 2. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.
    Ramírez-Solís A, Poteau R, Daudey JP.
    J Chem Phys; 2006 Jan 21; 124(3):034307. PubMed ID: 16438583
    [Abstract] [Full Text] [Related]

  • 3. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A, Poteau R, Vela A, Daudey JP.
    J Chem Phys; 2005 Apr 22; 122(16):164306. PubMed ID: 15945683
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  • 5. Ab initio study of the spectroscopy of AgBr: a CASSCF + Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings.
    Amaro-Estrada JI, Ramírez-Solís A.
    J Chem Phys; 2009 Sep 28; 131(12):124308. PubMed ID: 19791882
    [Abstract] [Full Text] [Related]

  • 6. Ab initio study including spin-orbit effects on the B-X transition of AgI.
    Ramirez-Solis A.
    J Chem Phys; 2004 Feb 01; 120(5):2319-24. PubMed ID: 15268370
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  • 8. MRCI study on electronic spectrum of 13 electronic states of SiP molecule.
    Shi D, Xing W, Liu H, Sun J, Zhu Z.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov 01; 97():536-45. PubMed ID: 22842348
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  • 9. Comparative ab initio studies on the molecular structure and spectroscopic properties of FeF2: Single reference versus multireference methods.
    Solomonik VG, Stanton JF, Boggs JE.
    J Chem Phys; 2008 Jun 28; 128(24):244104. PubMed ID: 18601314
    [Abstract] [Full Text] [Related]

  • 10. Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches.
    Duboc C, Ganyushin D, Sivalingam K, Collomb MN, Neese F.
    J Phys Chem A; 2010 Oct 07; 114(39):10750-8. PubMed ID: 20828179
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  • 11. Theoretical study on the predissociation mechanism of CO(2)(+) (C (2)Sigma(g)(+)).
    Meng Q, Huang MB, Chang HB.
    J Phys Chem A; 2009 Nov 19; 113(46):12825-30. PubMed ID: 19795827
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  • 14. Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.
    Tomonari M, Nagashima U, Hirano T.
    J Chem Phys; 2009 Apr 21; 130(15):154105. PubMed ID: 19388734
    [Abstract] [Full Text] [Related]

  • 15. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.
    Murakami A, Kobayashi T, Goldberg A, Nakamura S.
    J Chem Phys; 2004 Jan 15; 120(3):1245-52. PubMed ID: 15268250
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  • 17. Ab Initio Study of the Electronic Spectrum of the SiO(+) Cation.
    Cai Z, François JP.
    J Mol Spectrosc; 1999 Sep 15; 197(1):12-18. PubMed ID: 10438636
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  • 18. Electronic spectrum of 17 electronic states of BN molecule: a theoretical study.
    Shi D, Xing W, Liu H, Sun J, Zhu Z, Liu Y.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jul 15; 93():367-78. PubMed ID: 22495220
    [Abstract] [Full Text] [Related]

  • 19. Ab initio study of the 1 2Delta-X 2Pi electronic transition of C2As.
    Jerosimić S, Stojanović L, Perić M.
    J Chem Phys; 2010 Jul 14; 133(2):024307. PubMed ID: 20632755
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  • 20. Structural, spectroscopic, and multiconfigurational quantum chemical investigations of the electron-rich metal-metal triple-bonded Tc(2)X(4)(PMe(3))(4) (X = Cl, Br) complexes.
    Poineau F, Forster PM, Todorova TK, Gagliardi L, Sattelberger AP, Czerwinski KR.
    Inorg Chem; 2010 Jul 19; 49(14):6646-54. PubMed ID: 20557033
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