Works matching IS 00207608 AND DT 1983 AND VI 23 AND IP 3

Results: 35

Momentum space properties of atoms.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 811, doi. 10.1002/qua.560230305

By:

Harmalkar, Anjali;
Simas, Alfredo M.;
Smith, Vedene H.;
Westgate, William M.

Publication type:

Article

Application of AGP wave functions to the ground states of Li2 and CH+.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1047, doi. 10.1002/qua.560230328

By:

Elander, Nils;
Sangfelt, Erland;
Kurtz, Henry;
Goscinski, Osvaldo

Publication type:

Article

Electron localization in a finite one-dimensional chain.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1101, doi. 10.1002/qua.560230334

By:

Tanaka, Kazuyoshi;
Nagaoka, Masataka;
Yamabe, Tokio

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. fmi, doi. 10.1002/qua.560230301
Publication type:: Article

General variation method for the relativistic calculations of atoms and molecules.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 973, doi. 10.1002/qua.560230320

By:

Kagawa, Takashi

Publication type:

Article

Treatment of aperiodicity and correlation in polymers.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1073, doi. 10.1002/qua.560230331

By:

Ladik, János J.

Publication type:

Article

Editorial comments.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. v, doi. 10.1002/qua.560230302

By:

Löwdin, Per-Olov;
Sabin, John R.;
Zerner, Michael

Publication type:

Article

Quantum study of the ground state of a series of unsaturated boron-nitrogen compounds by the MNDO method. I. Geometries and stabilities.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 891, doi. 10.1002/qua.560230313

By:

Maouche, Boubekeur;
Gayoso, José

Publication type:

Article

Cumulative B K approximation as a method to select configurations for CI calculations of transition energies.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1011, doi. 10.1002/qua.560230324

By:

Nascimento, Marco Antonio Chaer

Publication type:

Article

Excited states of linear polyenes in the SCF- RPA method.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1111, doi. 10.1002/qua.560230335

By:

Baldo, Marcello;
Pucci, Renato;
Tomasello, Pasquale

Publication type:

Article

A simple treatment of intermolecular interactions: Synthesis of ab initio calculations and combination rules.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 821, doi. 10.1002/qua.560230306

By:

Hoinkis, J.;
Ahlrichs, R.;
Böhm, H.-J.

Publication type:

Article

Ab initio MO investigation of the ethanolamine-formic acid complex.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 945, doi. 10.1002/qua.560230317

By:

Šolmajer, T.;
Hodošček, M.;
Hadži, D.

Publication type:

Article

Exchange, correlation, and band gaps in conjugated linear chains.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1065, doi. 10.1002/qua.560230330

By:

André, J. M.;
Brédas, J. L.;
Thémans, B.;
Piela, L.

Publication type:

Article

Single versus double insertion in a simple intermolecular carbene reaction.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 887, doi. 10.1002/qua.560230312

By:

Jug, Karl;
Mishra, P. C.

Publication type:

Article

Application of the unitary group approach to crystal field theory.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 999, doi. 10.1002/qua.560230323

By:

Zhenyi, Wen

Publication type:

Article

Recent advances in simple valence-bond theory and the theory of hybrid bond orbitals.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 921, doi. 10.1002/qua.560230316

By:

Herman, Zelek S.

Publication type:

Article

Transmission mechanisms of spin-spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1033, doi. 10.1002/qua.560230327

By:

Engelmann, A. R.;
Contreras, R. H.

Publication type:

Article

Contracted CI calculations of models for catalytic reactions involving transition metals.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 855, doi. 10.1002/qua.560230309

By:

Blomberg, M.;
Brandemark, U.;
Pettersson, L.;
Siegbahn, P.

Publication type:

Article

Use of effective core potentials in perturbation corrections to the Koopmans theorem: Vertical ionization potentials of Cl2, ClN3, and ClNCO.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 875, doi. 10.1002/qua.560230311

By:

Langhoff, Stephen R.;
Jaffe, Richard L.;
Chong, Delano P.

Publication type:

Article

Monte Carlo simulations of solid nitrogen in the isothermal-isobaric ensemble with an ab initio SCF- CI potential.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 991, doi. 10.1002/qua.560230322

By:

Romano, S.;
Jönsson, B.;
Karlström, G.

Publication type:

Article

Hindered internal rotations in Van der Waals molecules and molecular crystals.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1091, doi. 10.1002/qua.560230333

By:

Briels, W. J.;
Tennyson, J.;
Claessens, M.;
Van Der Lee, Th.;
Van Der Avoird, A.

Publication type:

Article

Effective handling of a large configuration state function expansion for an MCSCF state and improved efficiency for two-electron integral transformations in MCSCF.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 789, doi. 10.1002/qua.560230304

By:

Olsen, Jeppe;
Yeager, Danny L.

Publication type:

Article

Hypervirial theorems for some simple quantum chemistry systems.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 915, doi. 10.1002/qua.560230315

By:

Fernández, Francisco M.;
Castro, Eduardo A.

Publication type:

Article

Electronic structure and luminescent properties of Cu+ and Ag+ impurity centers in NaCl.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1025, doi. 10.1002/qua.560230326

By:

Pedrini, C.;
Chermette, H.

Publication type:

Article

Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 847, doi. 10.1002/qua.560230308

By:

Sokalski, W. A.;
Roszak, S.;
Hariharan, P. C.;
Kaufman, Joyce J.

Publication type:

Article

Multiconfigurational Hartree-Fock response functions.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 959, doi. 10.1002/qua.560230319

By:

Jørgensen, Poul;
Swanstrøm, Peter;
Yeager, Danny L.;
Olsen, Jeppe

Publication type:

Article

Scattering in view of the Titchmarsh-Weyl theory.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 865, doi. 10.1002/qua.560230310

By:

Rittby, Magnus;
Elander, Nils;
Brändas, Erkki

Publication type:

Article

Application of the many-body perturbation theory by using localized orbitals.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 981, doi. 10.1002/qua.560230321

By:

Kapuy, Ede;
Csépes, Zoltán;
Kozmutza, Cornelia

Publication type:

Article

Theoretical studies of molecular adsorption on metal surfaces.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1083, doi. 10.1002/qua.560230332

By:

Lundqvist, B. I.;
Hellsing, B.;
Holmström, S.;
Nordlander, P.;
Persson, M.;
Nørskov, J. K.

Publication type:

Article

Exponential factor optimization in characteristic function method for electrically charged particles.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 779, doi. 10.1002/qua.560230303

By:

Demiralp, Metin

Publication type:

Article

Ordinary field-theoretic methods for self-consistent wave functions which describe bond formation and dissociation. II. Commutative coupling case.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 905, doi. 10.1002/qua.560230314

By:

England, Walter B.

Publication type:

Article

Scaling in pseudopotential theory.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1017, doi. 10.1002/qua.560230325

By:

Gáspár, R.

Publication type:

Article

C2 V Insertion pathway for BeH2: A test problem for the coupled-cluster single and double excitation model.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 835, doi. 10.1002/qua.560230307

By:

Purvis, George D.;
Shepard, Ron;
Brown, Franklin B.;
Bartlett, Rodney J.

Publication type:

Article

Computer-generated formulas for some three-center molecular integrals over Slater-type orbitals.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 953, doi. 10.1002/qua.560230318

By:

Jones, Herbert W.

Publication type:

Article

Structure of dislocation cores in the silicon crystal.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 3, p. 1057, doi. 10.1002/qua.560230329

By:

Altmann, S. L.;
Lapiccirella, A.;
Lodge, K. W.

Publication type:

Article

Works matching IS 00207608 AND DT 1983 AND VI 23 AND IP 3

Momentum space properties of atoms.

Application of AGP wave functions to the ground states of Li<sub>2</sub> and CH<sup>+</sup>.

Electron localization in a finite one-dimensional chain.

Masthead.

General variation method for the relativistic calculations of atoms and molecules.

Treatment of aperiodicity and correlation in polymers.

Editorial comments.

Quantum study of the ground state of a series of unsaturated boron-nitrogen compounds by the MNDO method. I. Geometries and stabilities.

Cumulative B<sub> K</sub> approximation as a method to select configurations for CI calculations of transition energies.

Excited states of linear polyenes in the SCF- RPA method.

A simple treatment of intermolecular interactions: Synthesis of ab initio calculations and combination rules.

Ab initio MO investigation of the ethanolamine-formic acid complex.

Exchange, correlation, and band gaps in conjugated linear chains.

Single versus double insertion in a simple intermolecular carbene reaction.

Application of the unitary group approach to crystal field theory.

Recent advances in simple valence-bond theory and the theory of hybrid bond orbitals.

Transmission mechanisms of spin-spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator.

Contracted CI calculations of models for catalytic reactions involving transition metals.

Use of effective core potentials in perturbation corrections to the Koopmans theorem: Vertical ionization potentials of Cl<sub>2</sub>, ClN<sub>3</sub>, and ClNCO.

Monte Carlo simulations of solid nitrogen in the isothermal-isobaric ensemble with an ab initio SCF- CI potential.

Hindered internal rotations in Van der Waals molecules and molecular crystals.

Effective handling of a large configuration state function expansion for an MCSCF state and improved efficiency for two-electron integral transformations in MCSCF.

Hypervirial theorems for some simple quantum chemistry systems.

Electronic structure and luminescent properties of Cu<sup>+</sup> and Ag<sup>+</sup> impurity centers in NaCl.

Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect.

Multiconfigurational Hartree-Fock response functions.

Scattering in view of the Titchmarsh-Weyl theory.

Application of the many-body perturbation theory by using localized orbitals.

Theoretical studies of molecular adsorption on metal surfaces.

Exponential factor optimization in characteristic function method for electrically charged particles.

Ordinary field-theoretic methods for self-consistent wave functions which describe bond formation and dissociation. II. Commutative coupling case.

Scaling in pseudopotential theory.

C<sub>2 V</sub> Insertion pathway for BeH<sub>2</sub>: A test problem for the coupled-cluster single and double excitation model.

Computer-generated formulas for some three-center molecular integrals over Slater-type orbitals.

Structure of dislocation cores in the silicon crystal.