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Results 1 to 25 of 149

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PERTURBATION CORRECTIONS TO KOOPMANS' THEOREM. II. A STUDY OF BASIS SET VARIATION.CHONG DP; HERRING FG; MCWILLIAMS D et al.1974; J. CHEM. PHYS.; U.S.A.; DA. 1974; VOL. 61; NO 3; PP. 958-962; BIBL. 24 REF.Article

COMMENTS ON KOOPMANS' THEOREM AND ELECTRON RELAXATION WITH VALENCE IONIZATIONCALABRO DC; LICHTENBERGER DL.1980; INORG. CHEM.; USA; DA. 1980; VOL. 19; NO 6; PP. 1732-1734; BIBL. 17 REF.Article

IONIZATION ENERGIES OF OPEN-SHELL MOLECULES IN THE FROZEN ORBITAL APPROXIMATION.COX PA.1975; MOLEC. PHYS.; G.B.; DA. 1975; VOL. 30; NO 2; PP. 389-403; BIBL. 27 REF.Article

ASSIGNMENT OF THE FOUR LOWEST IONIZED STATES OF P-BENZOQUINONE AND THE QUESTION OF "LONE PAIR SPLITTING" IN THIS SYSTEM.LAUER G; SCHAEFER W; SCHWEIG A et al.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 33; NO 2; PP. 312-315; BIBL. 20 REF.Article

PHOTOELECTRON SPECTRA OF MODERATE SIZED MOLECULES.FROST DC; HERRING FG; MCDOWELL CA et al.1974; IN: CHEM. SPECTROSC. PHOTOCHEM. VAC. ULTRAVIOLET. PROC. ADV. STUDY INST.; VALMORIN, QUE.; 1973; DORDRECHT, HOLL.; D. REIDEL; DA. 1974; PP. 237-246; BIBL. 1 P. 1/2Conference Paper

THE VERTICAL IONIZATION POTENTIALS OF HYPOFLUOROUS ACID AS CALCULATED BY PERTURBATION CORRECTIONS TO KOOPMANS' THEOREM.CHONG DP; HERRING FG; MCWILLIAMS D et al.1974; CHEM. PHYS. LETTERS; NETHERL.; DA. 1974; VOL. 25; NO 4; PP. 568-570; BIBL. 20 REF.Article

The interpretation of XPS spectra: Insights into materials propertiesBAGUS, Paul S; ILTON, Eugene S; NELIN, Connie J et al.Surface science reports. 2013, Vol 68, Num 2, pp 273-304, issn 0167-5729, 32 p.Article

SOME COMMENTS ON A "BREAKDOWN" IN KOOPMANS'THEOREM.DEKOCK RL.1974; CHEM. PHYS. LETTERS; NETHERL.; DA. 1974; VOL. 27; NO 2; PP. 297-299; BIBL. 19 REF.Article

ON THE CALCULATION OF THE ELECTRONIC REORGANIZATION OF CANONICAL AND LOCALIZED KOOPMANS' IONS.JUNGEN M.1978; HELV. CHIM. ACTA; SUISSE; DA. 1978; VOL. 61; NO 2; PP. 864-870; BIBL. 16 REF.Article

USE OF THE CNDO METHOD IN SPECTROSCOPY. XI. PHOTOELECTRON SPECTRA.ELLIS RL; JAFFE HH; MASMANIDIS CA et al.1974; J. AMER. CHEM. SOC.; U.S.A.; DA. 1974; VOL. 96; NO 8; PP. 2623-2625; BIBL. 15 REF.Article

SUM RULE CONSIDERATION OF MOLECULAR PHOTOELECTRON SPECTRA: S-TYPE BANDS OF BUTENES.KATSUMATA S; KIMURA K.1976; BULL. CHEM. SOC. JAP.; JAP.; DA. 1976; VOL. 49; NO 2; PP. 442-444; BIBL. 10 REF.Article

INFLUENCE DE L'IONISATION MULTIPLE DE L'ATOME SUR L'ENERGIE DE LA RAIE KALPHA KARAZIYA RI; GRABAUSKAS DV; KISELEV AA et al.1975; IZVEST. SIBIR. OTDEL. AKAD. NAUK S.S.S.R., KHIM. NAUK; S.S.S.R.; DA. 1975; NO 4; PP. 3-7; BIBL. 10 REF.Article

NON EMPIRICAL LCAO SCFMO INVESTIGATIONS OF ELECTRONIC REORGANIZATIONS ACCOMPANYING CORE IONIZATIONS.CLARK DT; SCANLAN IW; MULLER J et al.1974; THEOR. CHIM. ACTA; ALLEM.; DA. 1974; VOL. 35; NO 4; PP. 341-354; BIBL. 22 REF.Article

THE CONJUGATIVE INTERACTION BETWEEN PI -ORBITALS AND CYCLOBUTANE-ORBITALS IN SPIRO (3.4) OCTA-5.7-DIENE AND SPIRO (3.4) OCTENE-5.BISCHOF P; GLEITER R; DE MEIJER A et al.1974; HELV. CHIM. ACTA; SUISSE; DA. 1974; VOL. 57; NO 6; PP. 1519-1533; BIBL. 24 REF.Article

THE PHOTOELECTRON SPECTRA OF TRICYCLO (3.3.0.02,6) OCTENE AND TRICYCLO (3.3.0.02,6) OCTANE.BISCHOF P; GLEITER R; KUKLA MJ et al.1974; J. ELECTRON SPECTROSC. RELAT. PHENOMENA; NETHERL.; DA. 1974; VOL. 4; NO 3; PP. 177-184; BIBL. 18 REF.Article

A HYPERVIRIAL THEOREM ASPECT OF KOOPMANS' THEOREMISIHARA M.1982; BULL. CHEM. SOC. JPN.; ISSN 0009-2673; JPN; DA. 1982; VOL. 55; NO 5; PP. 1392-1394; BIBL. 9 REF.Article

AN APPLICATION OF THE 1/Z EXPANSION METHOD TO REORGANIZATION CORRECTIONS OF THE KOOPMANS IONIZATION ENERGY OF ATOMIC VALENCE STATEKAMIYA M; JOHNSON WC.1978; CHEM. PHYS. LETTERS; NLD; DA. 1978; VOL. 57; NO 3; PP. 463-467; BIBL. 15 REF.Article

LE THEOREME DE KOOPMANS ET LES ENERGIES DE TRANSITION OPTIQUESBLOK VR.1976; OPT. I SPEKTROSK.; S.S.S.R.; DA. 1976; VOL. 41; NO 1; PP. 29-33; BIBL. 4 REF.Article

CYANOGEN AZIDE: IONISATION POTENTIALS AND AB INITIO SCF MO CALCULATION.BAK B; JANSEN P; STAFAST H et al.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 35; NO 2; PP. 247-250; BIBL. 14 REF.Article

A "DOUBLE-ZETA" TYPE WAVE-FUNCTION FOR AN ORGANOMETALLIC: BIS-(PI -ALLYL) NICKEL.ROHMER MM; DEMUYNCK J; VEILLARD A et al.1974; THEOR. CHIM. ACTA; ALLEM.; DA. 1974; VOL. 36; NO 2; PP. 93-102; BIBL. 24 REF.Article

PI -IONISATIONSPOTENTIALE VON ALKYLFULVENEN, ODER DIE GRENZEN DES KOOPMANS-THEOREMS = POTENTIELS D'IONISATION PI D'ALKYLFULVENES, OU LES LIMITES DU THEOREME DE KOOPMANSBROGLI F; CLARK PA; HEILBRONNER E et al.1973; ANGEW. CHEM.; DTSCH.; DA. 1973; VOL. 85; NO 9; PP. 414-416; BIBL. 12 REF.Serial Issue

Koopmans' theorem in the statistical Hartree-Fock theoryPAIN, Jean-Christophe.Journal of physics. B. Atomic, molecular and optical physics (Print). 2011, Vol 44, Num 14, issn 0953-4075, 145001.1-145001.4Article

Excited states of polyene radical cations: limitations of Koopmans' theoremBALLY, T; NITSCHE, S; ROTH, K et al.Journal of the American Chemical Society. 1984, Vol 106, Num 14, pp 3927-3933, issn 0002-7863Article

Methyl- and dimethylketene: He I photoelectron spectra and vertical ionization potentials calculated by using perturbation corrections to Koopmanśs theoremCHONG, D. P; WESTWOOD, N. P. C; LANGHOFF, S. R et al.Journal of physical chemistry (1952). 1984, Vol 88, Num 8, pp 1479-1481, issn 0022-3654Article

The virial theorem as an entail for Koopman's theorem in atomic calculationsCUSTODIO, R.Theoretica chimica acta. 1985, Vol 67, Num 4, pp 307-313, issn 0040-5744Article

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