Works matching IS 00207608 AND DT 1996 AND VI 60 AND IP 1

Results: 61

Exchange-correlation potential and excited-state density functional theory.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 535, doi. 10.1002/(SICI)1097-461X(1996)60:1<535::AID-QUA52>3.0.CO;2-6

By:

Chattaraj, Pratim K.;
Ghosh, Swapan K.;
Liu, Shubin;
Parr, Robert G.

Publication type:

Article

Density matrices for correlated Gaussians: Helium and dipositronium.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 213, doi. 10.1002/(SICI)1097-461X(1996)60:1<213::AID-QUA23>3.0.CO;2-E

By:

Poshusta, R. D.;
Kinghorn, D. B.

Publication type:

Article

A spin-adapted coupled-cluster based linear response theory for double ionization potentials.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 347, doi. 10.1002/(SICI)1097-461X(1996)60:1<347::AID-QUA34>3.0.CO;2-8

By:

Chaudhuri, R.;
Datta, B.;
Das, K.;
Mukherjee, D.

Publication type:

Article

Clifford algebra, symmetries, and vectors.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 359, doi. 10.1002/(SICI)1097-461X(1996)60:1<359::AID-QUA35>3.0.CO;2-6

By:

Altmann, S. L.

Publication type:

Article

On the lowest electronic states of the C2F radical.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 467, doi. 10.1002/(SICI)1097-461X(1996)60:1<467::AID-QUA45>3.0.CO;2-6

By:

Tarroni, Riccardo;
Palmieri, Paolo;
Rosmus, Pavel

Publication type:

Article

Bond properties using a modern version of the Drude model.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 67, doi. 10.1002/(SICI)1097-461X(1996)60:1<67::AID-QUA7>3.0.CO;2-3

By:

Amos, A. T.

Publication type:

Article

Eigenvalues of model Hamiltonian matrices from spectral density distribution moments: The Heisenberg spin Hamiltonian.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 185, doi. 10.1002/(SICI)1097-461X(1996)60:1<185::AID-QUA20>3.0.CO;2-D

By:

Karwowski, Jacek;
Bielínska-Waż, Dorota;
Jurkowski, Jacek

Publication type:

Article

Momentum and position space densities in many-electron systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 307, doi. 10.1002/(SICI)1097-461X(1996)60:1<307::AID-QUA31>3.0.CO;2-8

By:

March, N. H.

Publication type:

Article

Theoretical characterization of the ground state of the alkaline-earth monocarbides: Ordering of the two lower-lying states of the BeC, MgC, and CaC molecules.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 433, doi. 10.1002/(SICI)1097-461X(1996)60:1<433::AID-QUA42>3.0.CO;2-A

By:

Da Silva, Clarissa O.;
Teixeira, Fábio Eduardo C.;
Azevedo, José André T.;
Da Silva, Edilson C.;
Nascimento, Marco Antonio Chaer

Publication type:

Article

The state-specific approach to the solution of problems of electronic structure and dynamics involving excited states.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 119, doi. 10.1002/(SICI)1097-461X(1996)60:1<119::AID-QUA13>3.0.CO;2-A

By:

Nicolaides, Cleanthes A.

Publication type:

Article

Modern valence-bond description of the electronic structure of benzocyclobutadiene.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 545, doi. 10.1002/(SICI)1097-461X(1996)60:1<545::AID-QUA53>3.0.CO;2-6

By:

Karadakov, Peter B.;
Gerratt, Joseph;
Cooper, David L.;
Raimondi, Mario;
Sironi, Maurizio

Publication type:

Article

Optimized spin-coupled virtual orbitals.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 225, doi. 10.1002/(SICI)1097-461X(1996)60:1<225::AID-QUA24>3.0.CO;2-C

By:

Raimondi, M.;
Sironi, M.;
Gerratt, J.;
Cooper, D. L.

Publication type:

Article

Electron correlation studies: Rumer basis approach.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 147, doi. 10.1002/(SICI)1097-461X(1996)60:1<147::AID-QUA16>3.0.CO;2-C

By:

Sarma, C. R.;
Ahsan, M. A. H.

Publication type:

Article

Generalized oscillator strengths of polyatomic molecules. II. NH3.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 475, doi. 10.1002/(SICI)1097-461X(1996)60:1<475::AID-QUA46>3.0.CO;2-8

By:

Lamanna, Ugo T.;
Durante, Nicola;
Guidotti, Carla;
Arrighini, Giovanni P.

Publication type:

Article

Modification of the Roothaan equations to exclude BSSE from molecular interaction calculations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 157, doi. 10.1002/(SICI)1097-461X(1996)60:1<157::AID-QUA17>3.0.CO;2-C

By:

Gianinetti, E.;
Raimondi, M.;
Tornaghi, E.

Publication type:

Article

Stability and structure of rare-gas ionic clusters using density functional methods: A study of helium clusters.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 593, doi. 10.1002/(SICI)1097-461X(1996)60:1<593::AID-QUA57>3.0.CO;2-8

By:

Gianturco, F. A.;
De Lara-Castells, M. P.

Publication type:

Article

On the limits of validity of the symmetrized Rayleigh-Schrödinger perturbation theory.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 273, doi. 10.1002/(SICI)1097-461X(1996)60:1<273::AID-QUA28>3.0.CO;2-E

By:

Adams, William H.

Publication type:

Article

Transient bonds and chemical reactivity of molecules.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 401, doi. 10.1002/(SICI)1097-461X(1996)60:1<401::AID-QUA39>3.0.CO;2-D

By:

Fujimoto, Hiroshi;
Sakata, Ken;
Fukui, Kenichi

Publication type:

Article

'Atom' as a complex system: One- and two-dimensional cellular automata simulations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 21, doi. 10.1002/(SICI)1097-461X(1996)60:1<21::AID-QUA2>3.0.CO;2-7

By:

Singh, Harjinder;
Sukumar, N.;
Deb, B. M.

Publication type:

Article

Calculating the number of spanning trees in a labeled planar molecular graph whose inner dual is a tree.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 59, doi. 10.1002/(SICI)1097-461X(1996)60:1<59::AID-QUA6>3.0.CO;2-4

By:

John, P. E.;
Mallion, R. B.

Publication type:

Article

Time-dependent variational principle for nonlinear Hamiltonians and its application to molecules in the liquid phase.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 297, doi. 10.1002/(SICI)1097-461X(1996)60:1<297::AID-QUA30>3.0.CO;2-9

By:

Cammi, R.;
Tomasi, J.

Publication type:

Article

Chemical bonding in the hydrogen molecule.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 421, doi. 10.1002/(SICI)1097-461X(1996)60:1<421::AID-QUA41>3.0.CO;2-C

By:

Morrison, Robert C.;
Tong, Wei;
Day, Orville W.

Publication type:

Article

Time-evolution of multiconfiguration density functions driven by nuclear motions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 109, doi. 10.1002/(SICI)1097-461X(1996)60:1<109::AID-QUA12>3.0.CO;2-A

By:

Micha, David A.

Publication type:

Article

Momentum-space electron densities-localized orbitals in hydrocarbons, boranes, and transition metal complexes.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 579, doi. 10.1002/(SICI)1097-461X(1996)60:1<579::AID-QUA56>3.0.CO;2-2

By:

Measures, Peter T.;
Allan, Neil L.;
Cooper, David L.

Publication type:

Article

On a general system-partitioning in the many-electron correlation problem.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 261, doi. 10.1002/(SICI)1097-461X(1996)60:1<261::AID-QUA27>3.0.CO;2-G

By:

Mukhopadhyay, Atri

Publication type:

Article

Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 393, doi. 10.1002/(SICI)1097-461X(1996)60:1<393::AID-QUA38>3.0.CO;2-C

By:

Cunningham, Terence P.;
Cooper, David L.;
Gerratt, Joseph;
Karadakov, Peter B.;
Raimondi, Mario

Publication type:

Article

Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 505, doi. 10.1002/(SICI)1097-461X(1996)60:1<505::AID-QUA49>3.0.CO;2-7

By:

Bearpark, Michael J.;
Bernardi, Fernando;
Olivucci, Massimo;
Robb, Michael A.

Publication type:

Article

Inside story-some scientific reminiscences.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 3, doi. 10.1002/(SICI)1097-461X(1996)60:1<3::AID-QUA1>3.0.CO;2-0

By:

McWeeny, Roy

Publication type:

Article

Distributed basis sets of s-type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one-electron polycentric linear molecular systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 47, doi. 10.1002/(SICI)1097-461X(1996)60:1<47::AID-QUA5>3.0.CO;2-5

By:

Wilson, S.

Publication type:

Article

The ab initio model potential method and the optimized orbitals for the multiconfiguration self-consistent field-configuration interaction approach.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 83, doi. 10.1002/(SICI)1097-461X(1996)60:1<83::AID-QUA9>3.0.CO;2-1

By:

Huzinaga, S.

Publication type:

Article

Differential photoionization cross section calculations for HI using the random-phase approximation with L2 basis functions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 409, doi. 10.1002/(SICI)1097-461X(1996)60:1<409::AID-QUA40>3.0.CO;2-4

By:

Cacelli, I.;
Moccia, R.

Publication type:

Article

Localized functions on a sphere.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 99, doi. 10.1002/(SICI)1097-461X(1996)60:1<99::AID-QUA11>3.0.CO;2-2

By:

Rees, D.;
Hall, G. G.

Publication type:

Article

Calculation of 13C shielding of the isotopomers CH3Cl, CH2DCl, CHD2Cl, and CD3Cl.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 529, doi. 10.1002/(SICI)1097-461X(1996)60:1<529::AID-QUA51>3.0.CO;2-2

By:

Raynes, W. T.;
Nightingale, M.

Publication type:

Article

A momentum-space picture of the chemical bond.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 201, doi. 10.1002/(SICI)1097-461X(1996)60:1<201::AID-QUA22>3.0.CO;2-G

By:

Avery, John;
Hansen, Tom Børsen

Publication type:

Article

Lagrangian many-electron molecular dynamics-A modern tool for attacking the chemical bond: The physics behind the equations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 331, doi. 10.1002/(SICI)1097-461X(1996)60:1<331::AID-QUA33>3.0.CO;2-E

By:

Kryachko, Eugene S.

Publication type:

Article

Interatomic potential for the X1Σ+g state of Be2.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 453, doi. 10.1002/(SICI)1097-461X(1996)60:1<453::AID-QUA44>3.0.CO;2-A

By:

Røeggen, I.;
Almlöf, J.

Publication type:

Article

Charge transfer between a molecule and an infinite electron reservoir in the MO scheme.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 141, doi. 10.1002/(SICI)1097-461X(1996)60:1<141::AID-QUA15>3.0.CO;2-I

By:

Del Re, Giuseppe

Publication type:

Article

Structural aspects of a possible transannular interaction in silatranes and azasilatranes: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 567, doi. 10.1002/(SICI)1097-461X(1996)60:1<567::AID-QUA55>3.0.CO;2-4

By:

Dahl, Tor;
Skancke, Per N.

Publication type:

Article

Molecular magnetic properties via formal annihilation of paramagnetic contribution to electronic current density.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 249, doi. 10.1002/(SICI)1097-461X(1996)60:1<249::AID-QUA26>3.0.CO;2-8

By:

Lazzeretti, Paolo;
Zanasi, Riccardo

Publication type:

Article

Properties of the low-lying electronic states of phenanthrene: Exact PPP results.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 381, doi. 10.1002/(SICI)1097-461X(1996)60:1<381::AID-QUA37>3.0.CO;2-E

By:

Chakrabarti, Aparna;
Ramasesha, S.

Publication type:

Article

A study of the molecular orbital localization into an extended Hartree-Fock approach: Application to the BeH2 ground state.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 493, doi. 10.1002/(SICI)1097-461X(1996)60:1<493::AID-QUA48>3.0.CO;2-A

By:

Smeyers, Yves G.;
González-Guerra, A.;
Martín-González, J.;
Fernández-Serra, P.

Publication type:

Article

Molecular fragments and the hybrid basis.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 173, doi. 10.1002/(SICI)1097-461X(1996)60:1<173::AID-QUA19>3.0.CO;2-G

By:

Baxter, Carol A.;
Cook, David B.

Publication type:

Article

Applications of the group-function theory to the field of materials science.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 617, doi. 10.1002/(SICI)1097-461X(1996)60:1<617::AID-QUA59>3.0.CO;2-3

By:

Seijo, Luis;
Barandiarán, Zoila

Publication type:

Article

Note on origin-shift invariants and phase constraints for momentum space wave functions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 195, doi. 10.1002/(SICI)1097-461X(1996)60:1<195::AID-QUA21>3.0.CO;2-D

By:

Berthier, G.;
Defranceschi, M.;
Tsoucaris, G.

Publication type:

Article

The nuclear motion Hamiltonian for a tetratomic molecule considered as a combination of an atom and a triatom.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 37, doi. 10.1002/(SICI)1097-461X(1996)60:1<37::AID-QUA4>3.0.CO;2-6

By:

Anderson, Norman;
Sutcliffe, Brian T.

Publication type:

Article

Population analysis of pair densities: A new way of visualization of molecular structure.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 75, doi. 10.1002/(SICI)1097-461X(1996)60:1<75::AID-QUA8>3.0.CO;2-2

By:

Ponec, Robert;
Jug, Karl

Publication type:

Article

Representations of the symmetric group generated by projected spin functions: A graphical approach.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 91, doi. 10.1002/(SICI)1097-461X(1996)60:1<91::AID-QUA10>3.0.CO;2-A

By:

Rettrup, Sten;
Pauncz, Ruben

Publication type:

Article

Bond length alternation in cyclic polyenes. VII. Valence bond theory approach.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 513, doi. 10.1002/(SICI)1097-461X(1996)60:1<513::AID-QUA50>3.0.CO;2-8

By:

Li, Xiangzhu;
Paldus, Josef

Publication type:

Article

Roy McWeeny.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 1, doi. 10.1002/qua.560600102

By:

Cook, David;
Sutcliffe, Brian

Publication type:

Article

Classical description of activated conformational processes in molecular systems coupled to solvent degrees of freedom.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 1, p. 321, doi. 10.1002/(SICI)1097-461X(1996)60:1<321::AID-QUA32>3.0.CO;2-E

By:

Nordio, P. L.;
Polimeno, A.

Publication type:

Article