Works matching IS 00207608 AND DT 2005 AND VI 104 AND IP 4

Results: 24

Ionization potentials of MgO clusters containing a substitutional atom.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 570, doi. 10.1002/qua.20617

By:

Coudray, C.

Publication type:

Article

Effect of halogen substitution on p-phenylenebiscarbene.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 475, doi. 10.1002/qua.20619

By:

Nicolaides, Athanassios

Publication type:

Article

Theoretical investigation of weakly interacting molecular systems using the virial theorem.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 578, doi. 10.1002/qua.20620

By:

Kozmutza, Cornelia;
Tfirst, Ernő

Publication type:

Article

Generation of the C2H3O+ ion in reactions of O(3P) with 2-butyne.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 482, doi. 10.1002/qua.20621

By:

Metropoulos, Aristophanes

Publication type:

Article

Complementary investigations using the MCDF and RQDO methods.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 446, doi. 10.1002/qua.20631

By:

Charro, E.;
Martín, I.

Publication type:

Article

Multireference configuration interaction and coupled-cluster calculations on the X3Σ-, a1Δ, and b1Σ+ states of the NF molecule.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 458, doi. 10.1002/qua.20618

By:

Kardahakis, Stavros;
Pittner, Jiří;
Čársky, Petr;
Mavridis, Aristides

Publication type:

Article

Multireference Brillouin–Wigner coupled cluster (MR-BWCC) theory applied to the H8 model: Comparison with CCSD(T) theory<FNR></FNR><FN>Presented at the Quantum Systems in Chemistry and Physics Workshop, Spetses, Greece, September, 2003. </FN>.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 387, doi. 10.1002/qua.20632

By:

Hubač, I.;
Mach, P.;
Wilson, S.

Publication type:

Article

Ansatz for the evaluation of the relativistic contributions to core ionization energies in complex molecules involving heavy atoms.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 397, doi. 10.1002/qua.20622

By:

Maruani, J.;
Kuleff, A. I.;
Chong, D. P.;
Bonnelle, C.

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 381, doi. 10.1002/qua.20624

By:

Mavridis, Aristides

Publication type:

Article

Electronic and physicochemical properties of selected nitrofurans: A theoretical study<FNR></FNR><FN>Detailed geometric structures are available from the authors upon request. </FN>.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 491, doi. 10.1002/qua.20625

By:

Soriano‐Correa, Catalina;
Raya, Angélica;
Sánchez‐Ruiz, Juan F.;
Esquivel, Rodolfo O.

Publication type:

Article

Quantum stochastic modeling energy transfer and effect of rotational and V-T relaxation on multiphoton excitation and dissociation for CF3Br molecules.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 512, doi. 10.1002/qua.20626

By:

Glushkov, Alexander V.;
Malinovskaya, Svetlana V.;
Shpinareva, Iryna M.;
Kozlovskaya, Valya P.;
Gura, Vlad I.

Publication type:

Article

MQDO study of photoionization cross-sections for carbon monoxide.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 517, doi. 10.1002/qua.20627

By:

Velasco, A. M.;
Martín, I.;
Lavín, C.

Publication type:

Article

Molecular quantum defect orbital (MQDO) calculation of the photoionization of CF3X (X=Br,I): Study of ligand substitution effects.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 522, doi. 10.1002/qua.20628

By:

Martín, I.;
Mayor, E.;
Velasco, A. M.

Publication type:

Article

Ab initio study of the far infrared spectrum of glycine<FNR></FNR><FN>This work is dedicated to the memory of Yves Gabriel Smeyers. </FN>.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 551, doi. 10.1002/qua.20629

By:

Senent, M. L.;
Villa, M.;
Domínguez‐Gómez, R.;
Fernández‐Clavero, A.

Publication type:

Article

Comparative study of the electron affinities of beryllium and magnesium dimers and trimers.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 468, doi. 10.1002/qua.20633

By:

Kaplan, I. G.;
Díaz, C. C.

Publication type:

Article

Transmissivity and degeneracy of quasi-energies.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 411, doi. 10.1002/qua.20634

By:

Lefebvre, R.

Publication type:

Article

Cooperative laser–electron–nuclear processes: QED calculation of a spectrum of electron–nuclear γ-transitions of a nucleus in the neutral atom.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 486, doi. 10.1002/qua.20635

By:

Malinovskaya, Svetlana V.

Publication type:

Article

Consistent QED approach to calculation of electron-collision excitation cross sections and strengths: Ne-like ions<FNR></FNR><FN>This paper was presented at the Eighth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-VIII: Spetses, Greece, August 30–September 4, 2003). </FN>

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 562, doi. 10.1002/qua.20636

By:

Glushkov, Alexander V.;
Ambrosov, Sergey V.;
Loboda, Andrey V.;
Gurnitskaya, Elena P.;
Prepelitsa, Georgy P.

Publication type:

Article

CH(X2∏, a4∑-) ... OH2 and CH2(&Xtilde;3B1, ã1A1) ... OH2 interactions. A first principles investigation.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 497, doi. 10.1002/qua.20637

By:

Tzeli, Demeter;
Mavridis, Aristides

Publication type:

Article

Analytic atomic wave functions of NMCSCF quality: Applications.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 418, doi. 10.1002/qua.20638

By:

Xiong, Z.;
Velgakis, M. I.;
Bacalis, N. C.

Publication type:

Article

R-matrix quantum defects of molecular hydrogen.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 530, doi. 10.1002/qua.20639

By:

Telmini, M.;
Bezzaouia, S.;
Jungen, Ch.

Publication type:

Article

DFT with effective potential expressed as a mapping of the external potential: Applications to closed-shell molecules.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 538, doi. 10.1002/qua.20640

By:

Theophilou, Andreas K.;
Glushkov, Vitaly

Publication type:

Article

Literate programming in quantum chemistry: A simple example.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 430, doi. 10.1002/qua.20641

By:

Quiney, H. M.;
Wilson, S.

Publication type:

Article

List of the participants.

Published in:: International Journal of Quantum Chemistry, 2005, v. 104, n. 4, p. 382, doi. 10.1002/qua.20642
Publication type:: Article

Works matching IS 00207608 AND DT 2005 AND VI 104 AND IP 4

Ionization potentials of MgO clusters containing a substitutional atom.

Effect of halogen substitution on p-phenylenebiscarbene.

Theoretical investigation of weakly interacting molecular systems using the virial theorem.

Generation of the C<sub>2</sub>H<sub>3</sub>O<sup>+</sup> ion in reactions of O(<sup>3</sup>P) with 2-butyne.

Complementary investigations using the MCDF and RQDO methods.

Multireference configuration interaction and coupled-cluster calculations on the X<sup>3</sup>Σ<sup>-</sup>, a<sup>1</sup>Δ, and b<sup>1</sup>Σ<sup>+</sup> states of the NF molecule.

Multireference Brillouin–Wigner coupled cluster (MR-BWCC) theory applied to the H8 model: Comparison with CCSD(T) theory<FNR></FNR><FN>Presented at the Quantum Systems in Chemistry and Physics Workshop, Spetses, Greece, September, 2003. </FN>.

Ansatz for the evaluation of the relativistic contributions to core ionization energies in complex molecules involving heavy atoms.

Preface.

Electronic and physicochemical properties of selected nitrofurans: A theoretical study<FNR></FNR><FN>Detailed geometric structures are available from the authors upon request. </FN>.

Quantum stochastic modeling energy transfer and effect of rotational and V-T relaxation on multiphoton excitation and dissociation for CF<sub>3</sub>Br molecules.

MQDO study of photoionization cross-sections for carbon monoxide.

Molecular quantum defect orbital (MQDO) calculation of the photoionization of CF<sub>3</sub>X (X=Br,I): Study of ligand substitution effects.

Ab initio study of the far infrared spectrum of glycine<FNR></FNR><FN>This work is dedicated to the memory of Yves Gabriel Smeyers. </FN>.

Comparative study of the electron affinities of beryllium and magnesium dimers and trimers.

Transmissivity and degeneracy of quasi-energies.

Cooperative laser–electron–nuclear processes: QED calculation of a spectrum of electron–nuclear γ-transitions of a nucleus in the neutral atom.

Consistent QED approach to calculation of electron-collision excitation cross sections and strengths: Ne-like ions<FNR></FNR><FN>This paper was presented at the Eighth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-VIII: Spetses, Greece, August 30–September 4, 2003). </FN>

CH(X<sup>2</sup>∏, a<sup>4</sup>∑<sup>-</sup>) ... OH<sub>2</sub> and CH<sub>2</sub>(&Xtilde;<sup>3</sup>B<sub>1</sub>, ã<sup>1</sup>A<sub>1</sub>) ... OH<sub>2</sub> interactions. A first principles investigation.

Analytic atomic wave functions of NMCSCF quality: Applications.

R-matrix quantum defects of molecular hydrogen.

DFT with effective potential expressed as a mapping of the external potential: Applications to closed-shell molecules.

Literate programming in quantum chemistry: A simple example.

List of the participants.