skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on December 3, 2020

Title: Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls

Abstract

Our direct DFT decomposition of CO frequency shifts updates the paradigm for metal carbonyl binding.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, USA
  2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, USA, Department of Chemical and Biomolecular Engineering
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1579419
Grant/Contract Number:  
Scientific Discovery through Advanced Computing (SSciDAC) program
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 22 Journal Issue: 2; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Rossomme, Elliot, Lininger, Christianna N., Bell, Alexis T., Head-Gordon, Teresa, and Head-Gordon, Martin. Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls. United Kingdom: N. p., 2020. Web. doi:10.1039/C9CP04643G.
Rossomme, Elliot, Lininger, Christianna N., Bell, Alexis T., Head-Gordon, Teresa, & Head-Gordon, Martin. Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls. United Kingdom. doi:10.1039/C9CP04643G.
Rossomme, Elliot, Lininger, Christianna N., Bell, Alexis T., Head-Gordon, Teresa, and Head-Gordon, Martin. Thu . "Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls". United Kingdom. doi:10.1039/C9CP04643G.
@article{osti_1579419,
title = {Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls},
author = {Rossomme, Elliot and Lininger, Christianna N. and Bell, Alexis T. and Head-Gordon, Teresa and Head-Gordon, Martin},
abstractNote = {Our direct DFT decomposition of CO frequency shifts updates the paradigm for metal carbonyl binding.},
doi = {10.1039/C9CP04643G},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 2,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 3, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry
journal, April 2019

  • Chan, Bun; Gill, Peter M. W.; Kimura, Masanari
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 6
  • DOI: 10.1021/acs.jctc.9b00239

Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H 2 CO···H 2 O and H 2 CO···2H 2 O
journal, August 1971

  • Morokuma, Keiji
  • The Journal of Chemical Physics, Vol. 55, Issue 3
  • DOI: 10.1063/1.1676210

Molecular Orbital View of Chemisorbed Carbon Monoxide
journal, October 1964

  • Blyholder, George
  • The Journal of Physical Chemistry, Vol. 68, Issue 10
  • DOI: 10.1021/j100792a006

Theoretical studies of the first‐ and second‐row transition‐metal mono‐ and dicarbonyl positive ions
journal, July 1990

  • Barnes, Leslie A.; Rosi, Marzio; Bauschlicher, Charles W.
  • The Journal of Chemical Physics, Vol. 93, Issue 1
  • DOI: 10.1063/1.459508

The dipole moment of carbon monoxide
journal, May 1991

  • Scuseria, Gustavo E.; Miller, Michael D.; Jensen, Frank
  • The Journal of Chemical Physics, Vol. 94, Issue 10
  • DOI: 10.1063/1.460293

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
journal, September 2007

  • Khaliullin, Rustam Z.; Cobar, Erika A.; Lochan, Rohini C.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 36
  • DOI: 10.1021/jp073685z

Cluster calculations of CO chemisorbed on the bridge site of Pd(100)
journal, July 1990

  • Pacchioni, Gianfranco; Bagus, Paul S.
  • The Journal of Chemical Physics, Vol. 93, Issue 2
  • DOI: 10.1063/1.459185

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
journal, March 2018

  • Hait, Diptarka; Head-Gordon, Martin
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 4
  • DOI: 10.1021/acs.jctc.7b01252

Infrared spectra and molecular orbital model for carbon monoxide adsorbed on metals
journal, June 1969

  • Blyholder, George; Allen, Marvin C.
  • Journal of the American Chemical Society, Vol. 91, Issue 12
  • DOI: 10.1021/ja01040a009

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
journal, December 2003

  • Weigend, Florian; Furche, Filipp; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 119, Issue 24
  • DOI: 10.1063/1.1627293

Analysis of the bond energy of ScCO
journal, May 1989

  • Frey, Regina F.; Davidson, Ernest R.
  • The Journal of Chemical Physics, Vol. 90, Issue 10
  • DOI: 10.1063/1.456407

Microwave Spectroscopy in the Region from Two to Three Millimeters
journal, April 1950

  • Gilliam, O. R.; Johnson, Charles M.; Gordy, Walter
  • Physical Review, Vol. 78, Issue 2
  • DOI: 10.1103/PhysRev.78.140

The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls
journal, January 2007

  • Bolshakov, Vladimir I.; Rossikhin, Vladimir V.; Voronkov, Eugene O.
  • Journal of Computational Chemistry, Vol. 28, Issue 4
  • DOI: 10.1002/jcc.20596

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis
journal, June 2019


Can Single-Reference Coupled Cluster Theory Describe Static Correlation?
journal, June 2015

  • Bulik, Ireneusz W.; Henderson, Thomas M.; Scuseria, Gustavo E.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00422

On the nature of the bonding of lone pair ligands to a transition metal
journal, August 1984

  • Bagus, Paul S.; Hermann, Klaus; Bauschlicher, Charles W.
  • The Journal of Chemical Physics, Vol. 81, Issue 4
  • DOI: 10.1063/1.447818

Experimental determination of the 1 Σ + state electric dipole moment function of carbon monoxide up to a large internuclear separation
journal, December 1984

  • Chackerian Jr., C.; Farrenq, R.; Guelachvili, G.
  • Canadian Journal of Physics, Vol. 62, Issue 12
  • DOI: 10.1139/p84-202

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
journal, March 2018

  • Mao, Yuezhi; Ge, Qinghui; Horn, Paul R.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 5
  • DOI: 10.1021/acs.jctc.7b01256

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals
journal, August 2015

  • Thirman, Jonathan; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 143, Issue 8
  • DOI: 10.1063/1.4929479

Why Do Cationic Carbon Monoxide Complexes Have High C−O Stretching Force Constants and Short C−O Bonds? Electrostatic Effects, Not σ-Bonding
journal, January 1996

  • Goldman, Alan S.; Krogh-Jespersen, Karsten
  • Journal of the American Chemical Society, Vol. 118, Issue 48
  • DOI: 10.1021/ja960876z

Bonding of CO to metal surfaces: A new interpretation
journal, November 1983

  • Bagus, Paul S.; Nelin, Constance J.; Bauschlicher, Charles W.
  • Physical Review B, Vol. 28, Issue 10
  • DOI: 10.1103/PhysRevB.28.5423

Theoretical study of linear and bent CrCO, NiCO, and CuCO
journal, May 1993

  • Fournier, René
  • The Journal of Chemical Physics, Vol. 98, Issue 10
  • DOI: 10.1063/1.464559

Electron Donation in the Water-Water Hydrogen Bond
journal, December 2008

  • Khaliullin, Rustam Z.; Bell, Alexis T.; Head-Gordon, Martin
  • Chemistry - A European Journal, Vol. 15, Issue 4
  • DOI: 10.1002/chem.200802107

An energy criterion for determining relative .sigma. and .pi. contributions in transition metal-carbonyl bonding
journal, July 1992

  • Blyholder, George; Lawless, Michael
  • Journal of the American Chemical Society, Vol. 114, Issue 14
  • DOI: 10.1021/ja00040a052

Challenges for Density Functional Theory
journal, December 2011

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200107z

A molecular orbital analysis of electronic structure and bonding in chromium hexacarbonyl
journal, October 1977

  • Johnson, Jeffrey B.; Klemperer, W. G.
  • Journal of the American Chemical Society, Vol. 99, Issue 22
  • DOI: 10.1021/ja00464a006

Geometry and electronic structure of (CO)3NiCH2. A model transition-metal carbene
journal, July 1981

  • Spangler, Dale; Wendoloski, John J.; Dupuis, Michel
  • Journal of the American Chemical Society, Vol. 103, Issue 14
  • DOI: 10.1021/ja00404a004

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
journal, January 2018

  • Hait, Diptarka; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 30
  • DOI: 10.1039/C8CP03569E

Density functional investigation on copper carbonyl complexes
journal, October 2003


Size dependence of surface cluster models: CO adsorbed on Cu(100)
journal, June 1987

  • Hermann, Klaus; Bagus, Paul S.; Nelin, Constance J.
  • Physical Review B, Vol. 35, Issue 18
  • DOI: 10.1103/PhysRevB.35.9467

Electronic and geometric structure of the 3d-transition metal monocarbonyls MCO, M=Sc, Ti, V, and Cr
journal, August 2005

  • Koukounas, Constantine; Kardahakis, Stavros; Mavridis, Aristides
  • The Journal of Chemical Physics, Vol. 123, Issue 7
  • DOI: 10.1063/1.1949199

Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals
journal, June 1995

  • Dapprich, Stefan; Frenking, Gernot
  • The Journal of Physical Chemistry, Vol. 99, Issue 23
  • DOI: 10.1021/j100023a009

Observation of alkaline earth complexes M(CO) 8 (M = Ca, Sr, or Ba) that mimic transition metals
journal, August 2018


Energetics and electronic structure of chromium hexacarbonyl
journal, March 1992

  • Kunze, Kathryn L.; Davidson, Ernest R.
  • The Journal of Physical Chemistry, Vol. 96, Issue 5
  • DOI: 10.1021/j100184a022

Ab initio calculation of the bonding in nickel tetracarbonyl
journal, January 1971

  • Hillier, I. H.; Saunders, V. R.
  • Journal of the Chemical Society D: Chemical Communications, Issue 12
  • DOI: 10.1039/c29710000642

Theoretical studies of the transition metal–carbonyl systems MCO and M(CO) 2 , M=Ti, Sc, and V
journal, July 1989

  • Barnes, Leslie A.; Bauschlicher, Charles W.
  • The Journal of Chemical Physics, Vol. 91, Issue 1
  • DOI: 10.1063/1.457519

A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes
journal, January 2011

  • Schouten, K. J. P.; Kwon, Y.; van der Ham, C. J. M.
  • Chemical Science, Vol. 2, Issue 10
  • DOI: 10.1039/c1sc00277e

Infrared Photodissociation Spectroscopy of Copper Carbonyl Cations
journal, September 2011

  • Brathwaite, A. D.; Reed, Z. D.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 38
  • DOI: 10.1021/jp206102z

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions
journal, March 2018

  • Dohm, Sebastian; Hansen, Andreas; Steinmetz, Marc
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 5
  • DOI: 10.1021/acs.jctc.7b01183

Barium as Honorary Transition Metal in Action: Experimental and Theoretical Study of Ba(CO) + and Ba(CO)
journal, March 2018

  • Wu, Xuan; Zhao, Lili; Jiang, Dandan
  • Angewandte Chemie International Edition, Vol. 57, Issue 15
  • DOI: 10.1002/anie.201713002

Infrared spectroscopy of mass-selected metal carbonyl cations
journal, April 2011

  • Ricks, A. M.; Reed, Z. E.; Duncan, M. A.
  • Journal of Molecular Spectroscopy, Vol. 266, Issue 2
  • DOI: 10.1016/j.jms.2011.03.006

Property-optimized Gaussian basis sets for molecular response calculations
journal, October 2010

  • Rappoport, Dmitrij; Furche, Filipp
  • The Journal of Chemical Physics, Vol. 133, Issue 13
  • DOI: 10.1063/1.3484283

The low-lying electronic excited states of NiCO
journal, July 2004

  • Horný, Ľuboš; Paul, Ankan; Yamaguchi, Yukio
  • The Journal of Chemical Physics, Vol. 121, Issue 3
  • DOI: 10.1063/1.1760073

Structure and Stability of M−CO, M = First-Transition-Row Metal:  An Application of Density Functional Theory and Topological Approaches
journal, June 2003

  • Pilme, Julien; Silvi, Bernard; Alikhani, Mohammad Esmail
  • The Journal of Physical Chemistry A, Vol. 107, Issue 22
  • DOI: 10.1021/jp027203p

Why do molecules interact? The origin of electron donor-acceptor complexes, hydrogen bonding and proton affinity
journal, August 1977


Transition metal–ligand bonding. II
journal, January 1986

  • Bauschlicher, Charles W.
  • The Journal of Chemical Physics, Vol. 84, Issue 1
  • DOI: 10.1063/1.450179

Density functional theory for transition metals and transition metal chemistry
journal, January 2009

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 46
  • DOI: 10.1039/b907148b

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
journal, March 2016

  • Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 144, Issue 11
  • DOI: 10.1063/1.4942921

Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions
journal, September 1998

  • Christiansen, Ove; Hättig, Christof; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 109, Issue 12
  • DOI: 10.1063/1.477086

586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes
journal, January 1953


The Nature of the Bonding in Transition-Metal Compounds
journal, February 2000

  • Frenking, Gernot; Fröhlich, Nikolaus
  • Chemical Reviews, Vol. 100, Issue 2
  • DOI: 10.1021/cr980401l

The transition metal-carbonyl bond
journal, December 1993

  • Davidson, Ernest R.; Kunze, Kathryn L.; Machado, Francisco B. C.
  • Accounts of Chemical Research, Vol. 26, Issue 12
  • DOI: 10.1021/ar00036a004

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
journal, September 2015

  • Horn, Paul R.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 143, Issue 11
  • DOI: 10.1063/1.4930534

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
journal, January 2016

  • Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 33
  • DOI: 10.1039/C6CP03784D

On the electrostatic bonding of carbonyl to the monocations of the first-row transition elements
journal, March 1989

  • Mavridis, A.; Harrison, J. F.; Allison, J.
  • Journal of the American Chemical Society, Vol. 111, Issue 7
  • DOI: 10.1021/ja00189a019

Structures and Energies of [Co(CO) n ] m ( m = 0, 1+, 1−) and HCo(CO) n :  Density Functional Studies
journal, December 2002

  • Huo, Chun-Fang; Li, Yong-Wang; Wu, Gui-Sheng
  • The Journal of Physical Chemistry A, Vol. 106, Issue 50
  • DOI: 10.1021/jp0270710

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al 4 CO and Al 4 NH 3
journal, May 1984

  • Bagus, Paul S.; Hermann, K.; Bauschlicher, Charles W.
  • The Journal of Chemical Physics, Vol. 80, Issue 9
  • DOI: 10.1063/1.447215

Density functional localized orbital corrections for transition metals
journal, October 2008

  • Rinaldo, David; Tian, Li; Harvey, Jeremy N.
  • The Journal of Chemical Physics, Vol. 129, Issue 16
  • DOI: 10.1063/1.2974101

The contribution of metal sp electrons to the chemisorption of CO: theoretical studies of CO on Li, Na, and Cu
journal, November 1992


Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

A theoretical study of atomic fluorine chemisorption on the Ni(100) surface
journal, March 1991

  • Siegbahn, Per E. M.; Pettersson, Lars G. M.; Wahlgren, Ulf
  • The Journal of Chemical Physics, Vol. 94, Issue 5
  • DOI: 10.1063/1.460679

Theoretical Analysis of the Bonding between CO and Positively Charged Atoms
journal, December 1997

  • Lupinetti, Anthony J.; Fau, Stefan; Frenking, Gernot
  • The Journal of Physical Chemistry A, Vol. 101, Issue 49
  • DOI: 10.1021/jp972657l

Spectroscopic and Theoretical Investigations of Vibrational Frequencies in Binary Unsaturated Transition-Metal Carbonyl Cations, Neutrals, and Anions
journal, July 2001

  • Zhou, Mingfei; Andrews, Lester; Bauschlicher, Charles W.
  • Chemical Reviews, Vol. 101, Issue 7
  • DOI: 10.1021/cr990102b

Reactions of Laser-Ablated Zinc and Cadmium Atoms with CO:  Infrared Spectra of the Zn(CO) x ( x = 1−3), CdCO - , and Cd(CO) 2 Molecules in Solid Neon
journal, June 2006

  • Jiang, Ling; Teng, Yun-Lei; Xu, Qiang
  • The Journal of Physical Chemistry A, Vol. 110, Issue 22
  • DOI: 10.1021/jp0614852

Electric dipole moment of carbon monoxide
journal, March 1975


Are metal-CO molecules linear? ScCO, TiCO, VCO, and CrCO cases studied in MRCI method compared with DFT method
journal, January 1997


Infrared spectra and density functional calculations of Cu(CO)1–4+, Cu(CO)1–3, and Cu(CO)1–3− in solid neon
journal, September 1999

  • Zhou, Mingfei; Andrews, Lester
  • The Journal of Chemical Physics, Vol. 111, Issue 10
  • DOI: 10.1063/1.479216

On the cluster convergence of chemisorption energies
journal, August 1988


Density functional and ab initio studies on structures and energies of the ground state of CrCO
journal, January 2006

  • Kim, Joonghan; Lee, Yoon Sup; Ihee, Hyotcherl
  • International Journal of Quantum Chemistry, Vol. 107, Issue 2
  • DOI: 10.1002/qua.21099

Infrared spectroscopy and structures of manganese carbonyl cations, Mn(CO) n + (n = 1−9)
journal, May 2010

  • Reed, Zach D.; Duncan, Michael A.
  • Journal of the American Society for Mass Spectrometry, Vol. 21, Issue 5
  • DOI: 10.1016/j.jasms.2010.01.022

Theoretical study of the monocarbonyls of first‐row transition metal atoms
journal, August 1993

  • Fournier, René
  • The Journal of Chemical Physics, Vol. 99, Issue 3
  • DOI: 10.1063/1.465297

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals
journal, May 2008

  • Khaliullin, Rustam Z.; Bell, Alexis T.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 128, Issue 18
  • DOI: 10.1063/1.2912041

The metal–carbonyl bond in Ni(CO) 4 and Fe(CO) 5 : A clear‐cut analysis
journal, December 1984

  • Bauschlicher, Charles W.; Bagus, Paul S.
  • The Journal of Chemical Physics, Vol. 81, Issue 12
  • DOI: 10.1063/1.447589

First-principles descriptors of CO chemisorption on Ni and Cu surfaces
journal, January 2019

  • Gameel, Kareem M.; Sharafeldin, Icell M.; Allam, Nageh K.
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 21
  • DOI: 10.1039/C9CP00881K

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
journal, January 2017

  • Goerigk, Lars; Hansen, Andreas; Bauer, Christoph
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 48
  • DOI: 10.1039/C7CP04913G

Bonding in zerovalent Ni compounds: NiN2 and Ni(N2)4 compared with NiCO and Ni(CO)4
journal, February 1989


Evaluation of CO Coordination Energies from Spectroscopic Data: On the Use of Vibrational Isotopic Effects
journal, June 2008

  • Tremblay, Benoît; Manceron, Laurent
  • Inorganic Chemistry, Vol. 47, Issue 11
  • DOI: 10.1021/ic701960t

A Molecular Perspective on the d-Band Model: Synergy Between Experiment and Theory
journal, October 2013


The nature of the bonding in XCO for X=Fe, Ni, and Cu
journal, July 1986

  • Bauschlicher, Charles W.; Bagus, Paul S.; Nelin, Constance J.
  • The Journal of Chemical Physics, Vol. 85, Issue 1
  • DOI: 10.1063/1.451610

An ab initio study of CuCO
journal, January 1994

  • Bauschlicher, Charles W.
  • The Journal of Chemical Physics, Vol. 100, Issue 2
  • DOI: 10.1063/1.466651

3d-Metal monocarbonyls MCO, MCO+, and MCO− (M=Sc to Cu): comparative bond strengths and catalytic ability to produce CO2 in reactions with CO
journal, May 2003


Reactions of laser-ablated iron atoms with carbon monoxide: Infrared spectra and density functional calculations of FexCO, Fe(CO)x, and Fe(CO)x− (x=1,2,3) in solid argon
journal, December 1998

  • Zhou, Mingfei; Chertihin, George V.; Andrews, Lester
  • The Journal of Chemical Physics, Vol. 109, Issue 24
  • DOI: 10.1063/1.477785

Density Functional and Ab Initio Study of Cr(CO) n ( n = 1−6) Complexes
journal, May 2007

  • Kim, Joonghan; Kim, Tae Kyu; Kim, Jangbae
  • The Journal of Physical Chemistry A, Vol. 111, Issue 21
  • DOI: 10.1021/jp066081o

Calculations of hydrogen chemisorption energies on optimized copper clusters
journal, May 1995