Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika; Jo\rgensen, Poul; Bak, Keld L.; Jensen, Hans Jo\rgen Aa.
June 1994
Journal of Chemical Physics;6/1/1994, Vol. 100 Issue 11, p8178
Academic Journal
Nuclear shielding calculations are presented for multiconfigurational self-consistent field wave functions using London atomic orbitals (gauge invariant atomic orbitals). Calculations of nuclear shieldings for eight molecules (H2O, H2S, CH4, N2, CO, HF, F2, and SO2) are presented and compared to corresponding individual gauges for localized orbitals (IGLO) results. The London results show better basis set convergence than IGLO, especially for heavier atoms. It is shown that the choice of active space is crucial for determination of accurate nuclear shielding constants.


Related Articles

  • Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association. Crespo-Otero, Rachel; Montero, Luis Alberto; Stohrer, Wolf-Dieter; de la Vega, José M. García // Journal of Chemical Physics;10/1/2005, Vol. 123 Issue 13, p134107 

    A systematic study of basis set superposition error (BSSE) behavior in H3C–H...[NO] complexes for both –H...N– and –H...O– orientations were carried out using MP2 and density-functional theory with Pople’s [6-31G(d,p),6-311++G(nd,nd), where n=1,2,3, and...

  • The Cotton--Mouton effect of liquid water. Part II: The semi-continuum model. Ruud, Kenneth; Agren, Hans // Journal of Chemical Physics;1/8/1998, Vol. 108 Issue 2, p599 

    Investigates the Cotton-Mouton effect of liquid water where the liquid is represented by semi-continuum model. Details on semi-continuum model; Role of atomic orbitals in obtaining gauge-origin independent calculations; Analysis on the short-range interactions between water molecules.

  • The convergence of basis set contractions: A case study of the molecular hyperfine structure of... Jing Kong; Boyd, Russel J. // Journal of Chemical Physics;10/22/1997, Vol. 107 Issue 16, p6270 

    Examines the convergence of basis set contractions at the multireference configuration interaction level with respect to the nitrogen hyperfine coupling constant in NH2. Inclusion of atomic natural orbital and Hartree-Fock-based schemes; Correlation recovery of the core electrons versus that of...

  • The impact of the Ï€-electron conjugation length on the three-photon absorption cross section of fluorene derivatives. Cohanoschi, Ion; Belfield, Kevin D.; Toro, Carlos; Yao, Sheng; Hernández, Florencio E. // Journal of Chemical Physics;5/21/2006, Vol. 124 Issue 19, p194707 

    The three-photon absorption cross sections of three different fluorene derivatives, with extended π-electron conjugation lengths was experimentally measured and compared with shorter π-electron conjugation length analogs. The effect of the conjugation length on the three-photon...

  • A local projection method for the linear combination of atomic orbital implementation of density-functional theory. Yang, Weitao // Journal of Chemical Physics;1/15/1991, Vol. 94 Issue 2, p1208 

    A local projection method is proposed for obtaining the solution of the Kohn–Sham equation within the density-functional theory of molecules. The method uses the conventional linear combination of atomic orbitals as the approximate orbitals. However, it does not require multicenter...

  • The nature of the electronic states and photoelectron spectra of oxyanion crystals. Zhuravlev, Yu. N.; Korabelnikov, D. V. // Journal of Structural Chemistry;Dec2009, Vol. 50 Issue 6, p1021 

    The densities of states, atomic charges, and partial components were calculated by the B3LYP method for lithium, sodium, and potassium nitrites, nitrates, chlorates, perchlorates, sulfites, and sulfates using a localized basis of atomic orbitals and CRYSTAL06 software. The calculated densities...

  • Phenylhydrazines. Structure and basicity. Korzhenevskaya, N. G.; Rybachenko, V. I.; Kovalenko, V. V.; Lyashchuk, S. N.; Red'ko, A. N. // Russian Journal of Organic Chemistry;Oct2007, Vol. 43 Issue 10, p1475 

    The main properties of phenylhydrazines are governed by the p-character of the unshared electron pair of the nitrogen of imino group changing in keeping with sp 3 → sp 2-regibridization of its atomic orbitals under the steric and electronic (- I effect of amino group) effect of substituents.

  • First-principles study on ferromagnetism in nitrogen-doped In2O3. Guan, L. X.; Tao, J. G.; Huan, C. H. A.; Kuo, J. L.; Wang, L. // Applied Physics Letters;7/6/2009, Vol. 95 Issue 1, p012509 

    We report stable room temperature ferromagnetism in nitrogen doped In2O3 (N–In2O3) based on density functional theory. Our investigation on the electronic and magnetic properties of N–In2O3 suggests that N dopant introduces spin-polarized hole states in the band gap generating a...

  • Assignment of photoelectron spectra of halide-water clusters: Contrasting patterns of delocalization in Dyson orbitals. Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. // Journal of Chemical Physics;Apr2013, Vol. 138 Issue 16, p164317 

    Ab initio electron propagator calculations in various self-energy approximations provide accurate assignments of peaks observed in the photoelectron spectra of complexes that comprise a fluoride or chloride anion and two or three water molecules. More than one minimum structure is found in all...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics