An investigation of Hartree-Fock calculations on some d 8 and d 10 transition metal nitrosyls

J. Robert Jensen; Richard F. Fenske

doi:10.1007/bf00549022

An investigation of Hartree-Fock calculations on some d 8 and d 10 transition metal nitrosyls

Theoretica Chimica Acta ◽

10.1007/bf00549022 ◽

1978 ◽

Vol 48 (3) ◽

pp. 241-249 ◽

Cited By ~ 5

Author(s):

J. Robert Jensen ◽

Richard F. Fenske

Keyword(s):

Transition Metal ◽

Hartree Fock ◽

Metal Nitrosyls

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The application of Hartree–Fock and configuration interaction calculations to transition metal nitrosyls

The Journal of Chemical Physics ◽

10.1063/1.438726 ◽

1979 ◽

Vol 71 (8) ◽

pp. 3374-3382 ◽

Cited By ~ 18

Author(s):

Richard F. Fenske ◽

J. Robert Jensen

Keyword(s):

Transition Metal ◽

Configuration Interaction ◽

Hartree Fock ◽

Configuration Interaction Calculations ◽

Metal Nitrosyls

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Infrared Spectra and Density Functional Theory Calculations on Transition Metal Nitrosyls. Vibrational Frequencies of Unsaturated Transition Metal Nitrosyls

Chemical Reviews ◽

10.1021/cr0000729 ◽

2002 ◽

Vol 102 (4) ◽

pp. 885-912 ◽

Cited By ~ 160

Author(s):

Lester Andrews ◽

Angelo Citra

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Functional Theory ◽

Metal Nitrosyls

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Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra usingQuanty

Journal of Synchrotron Radiation ◽

10.1107/s1600577518004058 ◽

2018 ◽

Vol 25 (3) ◽

pp. 899-905 ◽

Cited By ~ 3

Author(s):

Patric Zimmermann ◽

Robert J. Green ◽

Maurits W. Haverkort ◽

Frank M. F. de Groot

Keyword(s):

Transition Metal ◽

Metal Ions ◽

Crystal Field ◽

Transition Metal Ions ◽

Quantum Mechanical ◽

Spin Orbit ◽

Hartree Fock ◽

Spin Orbit Interactions

Some initial instructions for theQuanty4RIXSprogram written in MATLAB®are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra usingQuanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3dtransition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

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Transition metal nitrosyls as nitrosylation agents

Journal of Organometallic Chemistry ◽

10.1016/0022-328x(85)87115-1 ◽

1985 ◽

Vol 281 (2-3) ◽

pp. 263-272 ◽

Cited By ~ 9

Author(s):

Peter Oltmanns ◽

Dieter Rehder

Keyword(s):

Transition Metal ◽

Metal Nitrosyls

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An investigation of correlation effects in transition-metal sandwich complexes. Hartree-Fock studies on a series of metallocenes

Chemical Physics Letters ◽

10.1016/0009-2614(84)80293-6 ◽

1984 ◽

Vol 106 (4) ◽

pp. 266-270 ◽

Cited By ~ 39

Author(s):

Jan Almlöf ◽

Knut Fægri ◽

Brigitte E.R. Schilling ◽

Hans P. L:uthi

Keyword(s):

Transition Metal ◽

Correlation Effects ◽

Sandwich Complexes ◽

Hartree Fock

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On the validity of the Hartree-Fock (HF) approximation in binuclear transition-metal complexes. HF instabilities as a function of the magnitude of the electron-electron interaction

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/16/14/002 ◽

1983 ◽

Vol 16 (14) ◽

pp. L397-L403 ◽

Cited By ~ 2

Author(s):

M C Bohm

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electron Interaction ◽

Hartree Fock

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Hartree-Fock-Slater Model Cluster Calculations. II. Hydrogen Chemisorption on Transition Metal Surfaces

Japanese Journal of Applied Physics ◽

10.1143/jjap.17.49 ◽

1978 ◽

Vol 17 (1) ◽

pp. 49-58 ◽

Cited By ~ 20

Author(s):

Tetsuo Tanabe ◽

Hirohiko Adachi ◽

Shosuke Imoto

Keyword(s):

Transition Metal ◽

Metal Surfaces ◽

Hydrogen Chemisorption ◽

Model Cluster ◽

Hartree Fock ◽

Cluster Calculations ◽

Transition Metal Surfaces

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Electronic structure of tetracoordinate transition-metal complexes. 5. Comparative theoretical ab initio/Hartree-Fock-Slater and ultraviolet-photoelectron spectroscopic studies of building blocks for low-dimensional conductors. Dibenzo[b,i][1,4,8,11]tetraazacyclotetradecine complexes of nickel(II) and palladium(II)

Inorganic Chemistry ◽

10.1021/ic00039a031 ◽

1992 ◽

Vol 31 (13) ◽

pp. 2835-2842 ◽

Cited By ~ 8

Author(s):

Maurizio Casarin ◽

Enrico Ciliberto ◽

Santo Di Bella ◽

Antonino Gulino ◽

Ignazio Fragala ◽

...

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Building Blocks ◽

Spectroscopic Studies ◽

Hartree Fock ◽

Low Dimensional

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Different formulations of restricted hartree-fock method for transition-metal atoms

Journal of Structural Chemistry ◽

10.1007/bf00745598 ◽

1993 ◽

Vol 33 (6) ◽

pp. 786-794

Author(s):

B. N. Plakhutin ◽

A. B. Trofimov

Keyword(s):

Transition Metal ◽

Hartree Fock ◽

Metal Atoms ◽

Transition Metal Atoms

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ChemInform Abstract: THE KINETIC OF THE (15)NO EXCHANGE WITH TRANSITION METAL NITROSYLS

Chemischer Informationsdienst ◽

10.1002/chin.197422122 ◽

1974 ◽

Vol 5 (22) ◽

pp. no-no

Author(s):

G. INNORTA ◽

S. TORRONI ◽

A. FOFFANI

Keyword(s):

Transition Metal ◽

Metal Nitrosyls

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