Works matching IS 00207608 AND DT 1985 AND VI 28

Results: 166

Cation-ligand interactions: Reproduction of extended basis set Ab initio SCF computations by the SIBFA 2 additive procedure.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 757, doi. 10.1002/qua.560280610

By:

Gresh, N.;
Pullman, A.;
Claverie, P.

Publication type:

Article

A quality test for the Hartree-Fock-Roothaan SCF wave functions.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 687, doi. 10.1002/qua.560280603

By:

Sordo, J. A.;
Pueyo, L.

Publication type:

Article

On the evaluation of the integral 〈 p u|∂/∂ν| s〉 occurring in covalency reduction factor.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 723, doi. 10.1002/qua.560280607

By:

Jaiswal, P. S.;
Lahiry, S.

Publication type:

Article

Inner projection with and without perturbation theory: The anharmonic oscillator revisited and the quadratic Zeeman effect in ground-state hydrogen.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 665, doi. 10.1002/qua.560280602

By:

Cizek, J.;
Vrscay, E. R.

Publication type:

Article

On the electronic structure of transition-metal complexes II. Bonding characteristics in titanium chloride systems.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 715, doi. 10.1002/qua.560280606

By:

Hilal, Rifaat

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. fmi, doi. 10.1002/qua.560280601
Publication type:: Article

Orbital correlation diagrams based on multiconfigurational variation of moments II. Application.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 703, doi. 10.1002/qua.560280605

By:

Müller-Remmers, Peter L.;
Jug, Karl

Publication type:

Article

Quasirelativistic methods.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 741, doi. 10.1002/qua.560280609

By:

Karwowski, J.;
Kobus, J.

Publication type:

Article

Theoretical investigations of the electronic states of porphyrins. III. Low-lying electronic states of porphinatoiron(II).

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 773, doi. 10.1002/qua.560280611

By:

Rawlings, Diane C.;
Gouterman, Martin;
Davidson, Ernest R.;
Feller, David

Publication type:

Article

Overlap integrals for atom-metal surface interactions.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 631, doi. 10.1002/qua.560280509

By:

Murphy, William C.;
George, Thomas F.

Publication type:

Article

Molecular-orbital treatment of some heterocycles with three hetero-atoms and their benzo-derivatives.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 731, doi. 10.1002/qua.560280608

By:

Abu-Eittah, Rafie H.;
Hamed, Maher M.;
Nigm, Abdullah;
El-Azhary, Adel

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. fmi, doi. 10.1002/qua.560280501
Publication type:: Article

The hydrogen molecule for a two-dimensional system.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 661, doi. 10.1002/qua.560280512

By:

Da Silva, A. Ferreira;
Fabbri, M.

Publication type:

Article

Length dependence of the optical transition energies of the exactly solvable Hubbard model for linear polyenes.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 581, doi. 10.1002/qua.560280505

By:

Hashimoto, Katsufumi

Publication type:

Article

Orbital correlation diagrams based on multiconfigurational variation of moments I. Theory.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 691, doi. 10.1002/qua.560280604

By:

Müller-Remmers, Peter L.;
Jug, Karl

Publication type:

Article

Theoretical approach to the evaluation of spin-only magnetic form factors for many-electron atomic systems.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 649, doi. 10.1002/qua.560280511

By:

Glass, R.

Publication type:

Article

Effect of some factors on the energy band structure of proteins.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 573, doi. 10.1002/qua.560280504

By:

Yi, Xiao;
Run-Sheng, Chen

Publication type:

Article

Matrix elements between spin-bonded functions in a hole-particle formalism.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 609, doi. 10.1002/qua.560280508

By:

Wormer, Paul E. S.

Publication type:

Article

The role of d orbitals in tetrahedral hybrid orbitals of oxy-ions.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 641, doi. 10.1002/qua.560280510

By:

Yang, Cao

Publication type:

Article

The INDO/2-AHP (average hole potential) method for excited states: Comparison with the simple INDO/2-HP (hole potential) method.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 565, doi. 10.1002/qua.560280503

By:

Banerjee, Manas;
Bhattacharyya, Sankar Prasad

Publication type:

Article

Perturbation calculation on the hydrogen atom in electric and magnetic fields.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 603, doi. 10.1002/qua.560280507

By:

Fernández, Francisco M.;
Castro, Eduardo A.

Publication type:

Article

Adiabatic SCF potential energy curves relevant to proton-oxygen molecular collisions.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 553, doi. 10.1002/qua.560280502

By:

Staemmler, V.;
Gianturco, F. A.

Publication type:

Article

Announcement.

Published in:: International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 663, doi. 10.1002/qua.560280513
Publication type:: Article

Symmetry aspects of diatomics-in-molecules (DIM) calculations: Construction of spin-adapted bases.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 593, doi. 10.1002/qua.560280506

By:

Vojtík, Jan

Publication type:

Article

Quantum-chemical study of the relation between electronic structure and p A2 in a series of 5-substituted tryptamines.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 421, doi. 10.1002/qua.560280402

By:

Gomez-Jeria, J. S.;
Morales-Lagos, D.;
Rodriguez-Gatica, J. I.;
Saavedra-Aguilar, J. C.

Publication type:

Article

Spectral polynomials of systems with general interactions.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 481, doi. 10.1002/qua.560280406

By:

Balasubramanian, K.;
Randíc, M.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. fmi, doi. 10.1002/qua.560280401
Publication type:: Article

Bond length alternation in cyclic polyenes. VI. Coupled cluster approach with wannier orbital basis.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 459, doi. 10.1002/qua.560280405

By:

Takahashi, M.;
Paldus, J.

Publication type:

Article

Applicability of nondegenerate many-body perturbation theory to quasi-degenerate electronic states. II. A two-state model.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 525, doi. 10.1002/qua.560280409

By:

Wilson, S.;
Jankowski, K.;
Paldus, J.

Publication type:

Article

Effect of hubbard interaction on solitonic excitations in polyacetylene.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 451, doi. 10.1002/qua.560280404

By:

Kulkarni, Anil D.;
Alexander, S. A.;
Matsen, F. A.

Publication type:

Article

Ab initio calculations on the barrier to pseudorotation of model 2′-deoxyfuranose and 2′-deoxy-2′-fluorofuranose rings.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 517, doi. 10.1002/qua.560280408

By:

Lesyng, Bogdan;
Marck, Christian;
Guschlbauer, Wilhelm

Publication type:

Article

Least-squares numerical Rayleigh-Ritz and minimum-variance methods for molecular calculations.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 535, doi. 10.1002/qua.560280410

By:

Thole, B. T.

Publication type:

Article

Gaussian vs. Slater representations of d orbitals: An information theoretic appraisal based on both position and momentum space properties.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 429, doi. 10.1002/qua.560280403

By:

Regier, Philip E.;
Fisher, Jacob;
Sharma, B. S.;
Thakkar, Ajit J.

Publication type:

Article

First derivatives of correlated wave functions by a matrix-oriented method: Preliminary application to molecular dipole and quadrupole moments.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 411, doi. 10.1002/qua.560280308

By:

Jasien, Paul G.;
Dykstra, Clifford E.

Publication type:

Article

Collisional transfer of rovibrational energy from quantum calculations. II. The case of LiH with He.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 499, doi. 10.1002/qua.560280407

By:

Gianturco, F. A.;
Palma, A.;
Lamanna, V. T.;
Petrella, G.

Publication type:

Article

Correlated electron propagator theory and applications for open-shell atoms and molecules.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 335, doi. 10.1002/qua.560280303

By:

Born, Gregory

Publication type:

Article

Theoretical studies on the interaction of proteins with base pairs. II. Effect of external H-bond interactions on the stability of guanine-cytosine and non-Watson-Crick pairs.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 399, doi. 10.1002/qua.560280307

By:

Sarai, Akinori;
Saito, Minoru

Publication type:

Article

Molecular orbital study of the ring nitrogen basicity of various dihydrofolate reductase inhibitors.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 315, doi. 10.1002/qua.560280302

By:

Ghose, Arup K.;
Crippen, Gordon M.

Publication type:

Article

A comparison of two group theoretical models of reaction mechanisms on potential surfaces.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 387, doi. 10.1002/qua.560280306

By:

Mezey, Paul G.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. fmi, doi. 10.1002/qua.560280301
Publication type:: Article

Bond order and valence: Relations to Mulliken's population analysis.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 419, doi. 10.1002/qua.560280309

By:

Mayer, I.

Publication type:

Article

Supplement to spherical tensor theory of long-range interactions between two molecules.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 375, doi. 10.1002/qua.560280305

By:

Piecuch, Piotr

Publication type:

Article

Molecular integrals arising in the use of the Hiller-Sucher-Feinberg-Harriman identity for describing the Fermi-contact interaction.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 349, doi. 10.1002/qua.560280304

By:

Ishida, Kazuhiro

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. fmi, doi. 10.1002/qua.560280201
Publication type:: Article

Maximization of atomic information-entropy sum in configuration and momentum spaces.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 311, doi. 10.1002/qua.560280212

By:

Gadre, Shridhar R.;
Bendale, Rajeev D.

Publication type:

Article

Energy levels of paramagnetic ions: Algebra. III. The case of d N ions in cubical symmetry.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 213, doi. 10.1002/qua.560280205

By:

Kibler, Maurice;
Grenet, Geneviève

Publication type:

Article

Usage de l'Algèbre de Lie su ( n) dans l'Etude des Systèmes Quantiques à n Etats. V. Application aux Systèmes composés.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 269, doi. 10.1002/qua.560280209

By:

Van Groenendael, Augustin;
Tillieu, Jacques

Publication type:

Article

Theoretical investigation of the Na+ + H2 system. I. Ab initio calculations including electron correlations of potential energy hypersurface.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 297, doi. 10.1002/qua.560280211

By:

Jeziorek, Danuta;
Żurawski, Bronisław

Publication type:

Article

An MC-SCF procedure using an orthogonal transformation represented by a direct sum of two-by-two rotations.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 203, doi. 10.1002/qua.560280204

By:

Igawa, Akira

Publication type:

Article

Energies of vibrating and rotating molecules by ladder operators.

Published in:

International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 245, doi. 10.1002/qua.560280208

By:

Huber, Daniel

Publication type:

Article