Works matching IS 00207608 AND DT 1986 AND VI 30 AND IP 5

Results: 14

Theoretical study of lithium-fluoride and lithium-chloride ion pairs in aqueous solution. An SCF-CNDO/2 approach including continuum solvent effects.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 581, doi. 10.1002/qua.560300503

By:

Gómez-jeria, J. S.;
Contreras, Renato R.

Publication type:

Article

Announcement.

Published in:: International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 715, doi. 10.1002/qua.560300514
Publication type:: Article

Exact results on homopolar singlet excitation energies of the hubbard model for linear polyenes.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 633, doi. 10.1002/qua.560300507

By:

Hashimoto, Katsufumi

Publication type:

Article

Vibronic interaction in one-dimensional polymer.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 575, doi. 10.1002/qua.560300502

By:

Tachibana, Akitomo;
Inoue, Takayuki;
Yamabe, Tokio;
Hori, Kenzi

Publication type:

Article

Analytical force constant calculation as a minimization problem.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 713, doi. 10.1002/qua.560300513

By:

Sellers, Harrell

Publication type:

Article

Energies of optical excitations and ionization potentials for hydrocarbons with multiple bonds according to results of the DVM- Xα calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 625, doi. 10.1002/qua.560300506

By:

Gutsev, G. L.;
Boldyrev, A. I.;
Ovchinnikov, A. A.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. fmi, doi. 10.1002/qua.560300501
Publication type:: Article

Extended-Koopmans - theorem approach to ab initio calculations upon the ground state and first excited state of the LiH anion.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 617, doi. 10.1002/qua.560300505

By:

Adamowicz, Ludwik;
Ellenbogen, James C.;
McCullough, E. A.

Publication type:

Article

Nitromethane dimer potential energy surface studies.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 695, doi. 10.1002/qua.560300512

By:

Cole, Samuel J.;
Szalewicz, Krzysztof;
Bartlett, Rodney J.

Publication type:

Article

An intermolecular potential function for the Fe(II)-H2O system from ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 663, doi. 10.1002/qua.560300509

By:

Gonzàlez-Lafont, A.;
Lluch, J. M.;
Oliva, A.;
Bertrán, J.

Publication type:

Article

The variational alternant molecular orbital method for 3- D and 2- D hydrogen molecule.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 685, doi. 10.1002/qua.560300511

By:

de Andrada E Silva, E. A.;
da Cunha Lima, I. C.;
da Silva, A. Ferreira

Publication type:

Article

Butadiene and benzene π-electron SCF ground states in the bond orbital resonance theory approach.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 591, doi. 10.1002/qua.560300504

By:

Živković, Tomislav P.

Publication type:

Article

The electronic structure of all- trans-polyenes C2 nH2 n+2, n = 3-7.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 647, doi. 10.1002/qua.560300508

By:

Gutsev, G. L.;
Boldyrev, A. I.;
Ovchinnikov, A. A.

Publication type:

Article

Transferability of atomic descriptions in molecules.

Published in:

International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 671, doi. 10.1002/qua.560300510

By:

Rico, J. F́ernandez;
Alvarez-Collado, J. R.;
Paniagua, M.;
Ĺopez, R.

Publication type:

Article

Works matching IS 00207608 AND DT 1986 AND VI 30 AND IP 5

Theoretical study of lithium-fluoride and lithium-chloride ion pairs in aqueous solution. An SCF-CNDO/2 approach including continuum solvent effects.

Announcement.

Exact results on homopolar singlet excitation energies of the hubbard model for linear polyenes.

Vibronic interaction in one-dimensional polymer.

Analytical force constant calculation as a minimization problem.

Energies of optical excitations and ionization potentials for hydrocarbons with multiple bonds according to results of the DVM- X<sub>α</sub> calculations.

Masthead.

Extended-Koopmans - theorem approach to ab initio calculations upon the ground state and first excited state of the LiH anion.

Nitromethane dimer potential energy surface studies.

An intermolecular potential function for the Fe(II)-H<sub>2</sub>O system from ab initio calculations.

The variational alternant molecular orbital method for 3- D and 2- D hydrogen molecule.

Butadiene and benzene π-electron SCF ground states in the bond orbital resonance theory approach.

The electronic structure of all- trans-polyenes C<sub>2 n</sub>H<sub>2 n+2</sub>, n = 3-7.

Transferability of atomic descriptions in molecules.