Transition energies and electronic structure of heterocyclic molecules containing a pyrrole ring, as calculated by the LCAO MO SCF CI method

L. I. Lagut-skaya

doi:10.1007/bf00526312

Transition energies and electronic structure of heterocyclic molecules containing a pyrrole ring, as calculated by the LCAO MO SCF CI method

Theoretical and Experimental Chemistry ◽

10.1007/bf00526312 ◽

1975 ◽

Vol 9 (2) ◽

pp. 119-126 ◽

Cited By ~ 1

Author(s):

L. I. Lagut-skaya

Keyword(s):

Electronic Structure ◽

Pyrrole Ring ◽

Transition Energies ◽

Heterocyclic Molecules ◽

Lcao Mo

Download Full-text

An ab initio SCF-LCAO-MO study of the electronic structure of borazane, BH3NH3

Journal of Molecular Structure ◽

10.1016/0022-2860(69)87009-2 ◽

1969 ◽

Vol 3 (3) ◽

pp. 244-246 ◽

Cited By ~ 3

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Lcao Mo

Download Full-text

Electronic structure of some penta-atomic heterocyclic molecules studied by gas-phase HeI and HeII photoelectron spectroscopy

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(84)80138-5 ◽

1984 ◽

Vol 40 (11-12) ◽

pp. 1087-1093 ◽

Cited By ~ 14

Author(s):

M.V. Andreocci ◽

C. Cauletti ◽

L. Sestili

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Photoelectron Spectroscopy ◽

Heterocyclic Molecules

Download Full-text

ChemInform Abstract: ELECTRONIC STRUCTURE OF THE MANGANESE, IRON, AND COBALT CARBONYL HYDRIDE COMPLEXES HMN(CO)5, H2FE(CO)4, AND HCO(CO)4: MOLECULAR ORBITALS, TRANSITION ENERGIES, AND PHOTOACTIVE STATES

Chemischer Informationsdienst ◽

10.1002/chin.198512079 ◽

1985 ◽

Vol 16 (12) ◽

Author(s):

C. J. EYERMANN ◽

A. CHUNG-PHILLIPS

Keyword(s):

Electronic Structure ◽

Molecular Orbitals ◽

Cobalt Carbonyl ◽

Transition Energies ◽

Hydride Complexes

Download Full-text

Semiempirical Calculation on the Electronic Structure of the Nitrogen‐Containing Heterocyclic Molecules. IV. Electronic Structure of Pyridine

The Journal of Chemical Physics ◽

10.1063/1.1730809 ◽

1960 ◽

Vol 32 (3) ◽

pp. 867-871 ◽

Cited By ~ 10

Author(s):

Tosinobu Anno

Keyword(s):

Electronic Structure ◽

Semiempirical Calculation ◽

Heterocyclic Molecules

Download Full-text

Nitrogen inversion barriers and electronic structure of fluoramine and cyanamide: ab initio SCF–LCAO–MO study

Journal of the Chemical Society D Chemical Communications ◽

10.1039/c29700001062 ◽

1970 ◽

Vol 0 (17) ◽

pp. 1062-1063 ◽

Cited By ~ 20

Author(s):

J. M. Lehn ◽

B. Munsch

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Nitrogen Inversion ◽

Lcao Mo

Download Full-text

Study of the electronic structure of the ions CO2+ and N2O+ by the LCAO-MO-SCF method

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/2/12/302 ◽

1969 ◽

Vol 2 (12) ◽

pp. 1261-1270 ◽

Cited By ~ 8

Author(s):

J A Horsley ◽

W H Fink

Keyword(s):

Electronic Structure ◽

Lcao Mo

Download Full-text

Semiempirical Calculation on the Electronic Structure of the Nitrogen‐Containing Heterocyclic Molecules. II. Electronic Structure of Pyrazine with Particular Reference to Its n—π Transition

The Journal of Chemical Physics ◽

10.1063/1.1744672 ◽

1958 ◽

Vol 29 (5) ◽

pp. 1170-1173 ◽

Cited By ~ 20

Author(s):

Tosinobu Anno ◽

Akira Sadô

Keyword(s):

Electronic Structure ◽

Semiempirical Calculation ◽

Heterocyclic Molecules

Download Full-text

A semiempiricalSCF-LCAO-MO treatment of some oxygen- and nitrogen-containing heterocyclic molecules

International Journal of Quantum Chemistry ◽

10.1002/qua.560030107 ◽

1969 ◽

Vol 3 (1) ◽

pp. 33-43 ◽

Cited By ~ 17

Author(s):

Robert A. Sallavanti ◽

Donald D. Fitts

Keyword(s):

Heterocyclic Molecules ◽

Lcao Mo

Download Full-text

Electronic structure and inversion barrier of phosphine. An ab initio SCF–LCAO–MO study

Journal of the Chemical Society D Chemical Communications ◽

10.1039/c29690001327 ◽

1969 ◽

Vol 0 (22) ◽

pp. 1327-1329 ◽

Cited By ~ 26

Author(s):

J. M. Lehn ◽

B. Munsch

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Inversion Barrier ◽

And Inversion ◽

Lcao Mo

Download Full-text

Comparison of the electronic structure of borazine and boroxine: an ab initio SCF-LCAO-MO study

Journal of Molecular Structure ◽

10.1016/0022-2860(75)80076-7 ◽

1975 ◽

Vol 26 (1) ◽

pp. 129-132 ◽

Cited By ~ 13

Author(s):

A. Serafini ◽

J.F. Labarre

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Lcao Mo

Download Full-text