PSEUDOPOTENTIAL CALCULATIONS BY THE NOCOR METHOD APPLIED TO TRANSITION METAL CARBONYLS

A step beyond the Feltham-Enemark notation: spectroscopic and correlated ab initio computational support for an antiferromagnetically coupled M(II)-(NO)- description of Tp*M(NO) (M = Co, Ni)

Tomson, Neil C.
Crimmin, Mark R.
Petrenko, Taras
Rosebrugh, Lauren E.
Sproules, Stephen
Boyd, W. Christopher
Bergman, Robert G.
DeBeer, Serena
Toste, F. Dean
Wieghardt, Karl

November 2011

Multiple spectroscopic and computational methods were used to characterize the ground-state electron...

Jet-cooled FTIR spectroscopy and analysis of the ν5 C--O stretch fundamental of Ni(CO)4

Boudon, Vincent
Asselin, Pierre
Soulard, Pascale

September 2008

International audienceRovibrational spectra of the C--O stretch band ν5 of Ni(CO)4 have been recorde...

Calculation of accurate binding energies for the transition-metal carbonyls Ni(CO)(4), Fe(CO)(5) and Cr(CO)(6)

Using new atomic natural orbital basis sets constructed to treat correlation of all M-shell electron...

PSEUDOPOTENTIAL CALCULATIONS BY THE NOCOR METHOD APPLIED TO TRANSITION METAL CARBONYLS

Osman, R.
Ewig, C. S.
Van Wazer, J. R.

January 1975

Author Institution: Department of Chemistry, Vanderbilt UniversityPseudopotential SCF calculations h...

NEW DEVELOPMENTS IN MOLECULAR PSEUDOPOTENTIALS: THE NOCOR METHOD AND ITS USE IN CALCULATING MOLECULAR STRUCTURE AND SPECTRA

Ewig, C. S.
Osman, R.
Van Wazer, J. R.

January 1975

Author Institution: Department of Chemistry, Vanderbilt UniversityRecent advances in the theory of a...

Core and valence-shell electronic excitation of nickel tetracarbonyl by high-resolution electron energy loss spectroscopy

Cooper, G
Sze, KH
Brion, CE

January 1989

Core (inner-shell) and valence-shell electron energy loss spectra of Ni(CO)4 are compared with corre...

ELECTRONIC STRUCTURE AND CHEMICAL BONDING IN THE METAL-CARBONYL SERIES $Ni(CO)_{4}, [Co(CO)_{4}]^{-}, [Fe(CO)_{4}]^{-}$

Nieuwpoort, W. C.

January 1964

Author Institution: Philips Research Laboratories, EindhovenThe problem of bonding in metalcarbonyls...

SCF-$\chi $a-SW STUDIES ON THE MATRIX ISOLATED SPECIES $M(CO)_{4}$ (WHERE M = Co, Rh, Ni AND Pd)

McIntosh, D. F.
Ozin, G. A.

January 1981

Author Institution:This work describes the results af SCF-$\chi_{a}$-SW molecular orbital calculatio...

Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt]

Jonas, V.
Thiel, W.

June 1995

The harmonic force fields of the title compounds have been calculated at the level of Hartree–Fock (...

Calculation of transition metal compounds using an extension of the CNDO formalism. IV. CNDO-CI-calculations on tetracarbonylnickel and pentacarbonyliron; electronic spectra and photochemical implications

Dick, Bernhard
Freund, Hans-Joachim
Hohlneicher, Georg

January 1982

CI-calcns. based on an extended CNDO formalism, were used to analyze the low lying excited states of...

Theoretical study of the electronic structure and photoelectron spectra of Ni(CO)4, Co(CO)3NO, Fe(CO)2(NO)2, MnCO(NO)3 and Cr(NO)4

P. DECLEVA
FRONZONI G.
G. DE ALTI
A. LISINI

January 1991

The electronic structure and ionization energies of the first transition series of isoelectronic car...

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes

Fus\ue8, Marco
Rimoldi, Isabella
Cesarotti, Edoardo
Rampino, Sergio
Barone, Vincenzo

January 2017

The relation between spectroscopic observables and the detailed metal-ligand bonding features in che...

THE VIBRATIONAL SPECTRA OF TRANSITION METAL MONOCARBONYLS MOLECULES

Tremblay, B.
Manceron, Laurent
Alikhani, M. Esmail

January 2000

Author Institution: L.A.D.I.R./Spectrochimie Moleculaire, U.M.R. 7075, CNRS-Universite Pierre et Mar...

STRUCTURE DETERMINATION OF NI(111)C(4X2)-CO AND ITS IMPLICATIONS FOR THE INTERPRETATION OF VIBRATIONAL SPECTROSCOPIC DATA

A detailed quantitative structure determination of the Ni(111)c(4 X 2)-CO structure has been underta...

Structure determination of Ni(111)c(4 × 2)-CO and its implications for the interpretation of vibrational spectroscopic data

Davila, M.
Asensio, M.
Woodruff, D.
Schindler, K.
Hofmann, P.
Weiss, K.
Dippel, R.
Gardner, P.
Fritzsche, V.
Bradshaw, A.
Conesa, J.
González-Elipe, A.

May 1994

A detailed quantitative structure determination of the Ni(111)c(4 × 2)-CO structure has been underta...

A step beyond the Feltham-Enemark notation: spectroscopic and correlated ab initio computational support for an antiferromagnetically coupled M(II)-(NO)- description of Tp*M(NO) (M = Co, Ni)

Tomson, Neil C.
Crimmin, Mark R.
Petrenko, Taras
Rosebrugh, Lauren E.
Sproules, Stephen
Boyd, W. Christopher
Bergman, Robert G.
DeBeer, Serena
Toste, F. Dean
Wieghardt, Karl

November 2011

Multiple spectroscopic and computational methods were used to characterize the ground-state electron...

Jet-cooled FTIR spectroscopy and analysis of the ν5 C--O stretch fundamental of Ni(CO)4

Boudon, Vincent
Asselin, Pierre
Soulard, Pascale

September 2008

International audienceRovibrational spectra of the C--O stretch band ν5 of Ni(CO)4 have been recorde...

Calculation of accurate binding energies for the transition-metal carbonyls Ni(CO)(4), Fe(CO)(5) and Cr(CO)(6)

Using new atomic natural orbital basis sets constructed to treat correlation of all M-shell electron...

PSEUDOPOTENTIAL CALCULATIONS BY THE NOCOR METHOD APPLIED TO TRANSITION METAL CARBONYLS

Osman, R.
Ewig, C. S.
Van Wazer, J. R.

January 1975

Author Institution: Department of Chemistry, Vanderbilt UniversityPseudopotential SCF calculations h...

NEW DEVELOPMENTS IN MOLECULAR PSEUDOPOTENTIALS: THE NOCOR METHOD AND ITS USE IN CALCULATING MOLECULAR STRUCTURE AND SPECTRA

Ewig, C. S.
Osman, R.
Van Wazer, J. R.

January 1975

Author Institution: Department of Chemistry, Vanderbilt UniversityRecent advances in the theory of a...

Core and valence-shell electronic excitation of nickel tetracarbonyl by high-resolution electron energy loss spectroscopy

Cooper, G
Sze, KH
Brion, CE

January 1989

Core (inner-shell) and valence-shell electron energy loss spectra of Ni(CO)4 are compared with corre...

ELECTRONIC STRUCTURE AND CHEMICAL BONDING IN THE METAL-CARBONYL SERIES $Ni(CO)_{4}, [Co(CO)_{4}]^{-}, [Fe(CO)_{4}]^{-}$

Nieuwpoort, W. C.

January 1964

Author Institution: Philips Research Laboratories, EindhovenThe problem of bonding in metalcarbonyls...

SCF-$\chi $a-SW STUDIES ON THE MATRIX ISOLATED SPECIES $M(CO)_{4}$ (WHERE M = Co, Rh, Ni AND Pd)

McIntosh, D. F.
Ozin, G. A.

January 1981

Author Institution:This work describes the results af SCF-$\chi_{a}$-SW molecular orbital calculatio...

Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt]

Jonas, V.
Thiel, W.

June 1995

The harmonic force fields of the title compounds have been calculated at the level of Hartree–Fock (...

Calculation of transition metal compounds using an extension of the CNDO formalism. IV. CNDO-CI-calculations on tetracarbonylnickel and pentacarbonyliron; electronic spectra and photochemical implications

Dick, Bernhard
Freund, Hans-Joachim
Hohlneicher, Georg

January 1982

CI-calcns. based on an extended CNDO formalism, were used to analyze the low lying excited states of...

Theoretical study of the electronic structure and photoelectron spectra of Ni(CO)4, Co(CO)3NO, Fe(CO)2(NO)2, MnCO(NO)3 and Cr(NO)4

P. DECLEVA
FRONZONI G.
G. DE ALTI
A. LISINI

January 1991

The electronic structure and ionization energies of the first transition series of isoelectronic car...

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes

Fus\ue8, Marco
Rimoldi, Isabella
Cesarotti, Edoardo
Rampino, Sergio
Barone, Vincenzo

January 2017

The relation between spectroscopic observables and the detailed metal-ligand bonding features in che...

THE VIBRATIONAL SPECTRA OF TRANSITION METAL MONOCARBONYLS MOLECULES

Tremblay, B.
Manceron, Laurent
Alikhani, M. Esmail

January 2000

Author Institution: L.A.D.I.R./Spectrochimie Moleculaire, U.M.R. 7075, CNRS-Universite Pierre et Mar...

STRUCTURE DETERMINATION OF NI(111)C(4X2)-CO AND ITS IMPLICATIONS FOR THE INTERPRETATION OF VIBRATIONAL SPECTROSCOPIC DATA

A detailed quantitative structure determination of the Ni(111)c(4 X 2)-CO structure has been underta...

Structure determination of Ni(111)c(4 × 2)-CO and its implications for the interpretation of vibrational spectroscopic data

Davila, M.
Asensio, M.
Woodruff, D.
Schindler, K.
Hofmann, P.
Weiss, K.
Dippel, R.
Gardner, P.
Fritzsche, V.
Bradshaw, A.
Conesa, J.
González-Elipe, A.

May 1994

A detailed quantitative structure determination of the Ni(111)c(4 × 2)-CO structure has been underta...

A step beyond the Feltham-Enemark notation: spectroscopic and correlated ab initio computational support for an antiferromagnetically coupled M(II)-(NO)- description of Tp*M(NO) (M = Co, Ni)

Tomson, Neil C.
Crimmin, Mark R.
Petrenko, Taras
Rosebrugh, Lauren E.
Sproules, Stephen
Boyd, W. Christopher
Bergman, Robert G.
DeBeer, Serena
Toste, F. Dean
Wieghardt, Karl

November 2011

Multiple spectroscopic and computational methods were used to characterize the ground-state electron...

Jet-cooled FTIR spectroscopy and analysis of the ν5 C--O stretch fundamental of Ni(CO)4

Boudon, Vincent
Asselin, Pierre
Soulard, Pascale

September 2008

International audienceRovibrational spectra of the C--O stretch band ν5 of Ni(CO)4 have been recorde...

Calculation of accurate binding energies for the transition-metal carbonyls Ni(CO)(4), Fe(CO)(5) and Cr(CO)(6)

Using new atomic natural orbital basis sets constructed to treat correlation of all M-shell electron...

PSEUDOPOTENTIAL CALCULATIONS BY THE NOCOR METHOD APPLIED TO TRANSITION METAL CARBONYLS

Abstract

Extracted data

PSEUDOPOTENTIAL CALCULATIONS BY THE NOCOR METHOD APPLIED TO TRANSITION METAL CARBONYLS

Abstract

Extracted data

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