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

Title: Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations

Abstract

Reactions of laser ablated cerium atoms with hydrogen peroxide or hydrogen and oxygen mixtures diluted in argon and condensed at 4 K produced the Ce(OH)3 and Ce(OH)2 molecules and Ce(OH)2+ cation as major products. Additional minor products were identified as the Ce(OH)4, HCeO, and OCeOH molecules. These new species were identified from their matrix infrared spectra with D2O2, D2, and 18O2 isotopic substitution and correlating observed frequencies with values calculated by density functional theory. We find that the amounts of Ce(OH)3 and of the Ce(OH)2+ cation increase on UV ($λ$ > 220 nm) photolysis, while Ce(OH)2, Ce(OH)4, and HCeO are photosensitive. The observed major species for Ce are in the +III or +II oxidation state, and the minor product, Ce(OH)4, is in the +IV oxidation state. The calculations for the vibrational frequencies with the B3LYP functional agree well with the experiment. The NBO analysis shows significant backbonding to the metal 4f and 5d orbitals for the closed shell species. Most open shell species have the excess spin in the 4f with paired spin in the 5d due to backbonding. The heats of formation of the observed species were derived from the available data from experiment and the calculated reaction energies.more » The major products in this study are different from similar reactions for Th where the tetrahydroxide was the major species.« less

Authors:
 [1];  [1];  [1];  [2];  [3]
  1. Univ. of Alabama, Tuscaloosa, AL (United States)
  2. Univ. of Virginia, Charlottesville, VA (United States)
  3. Univ. of Virginia, Charlottesville, VA (United States); Tongji Univ., Shanghai (China)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1371182
Grant/Contract Number:  
SC0012577
Resource Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 55; Journal Issue: 4; Related Information: UNCAGE-ME partners with Georgia Institute of Technology (lead); Lehigh University; Oak Ridge National Laboratory; University of Alabama; University of Florida; University of Wisconsin; Washington University in St. Louis; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); defects; membrane; carbon capture; materials and chemistry by design; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing)

Citation Formats

Fang, Zongtang, Thanthiriwatte, K. Sahan, Dixon, David A., Andrews, Lester, and Wang, Xuefeng. Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations. United States: N. p., 2016. Web. https://doi.org/10.1021/acs.inorgchem.5b02619.
Fang, Zongtang, Thanthiriwatte, K. Sahan, Dixon, David A., Andrews, Lester, & Wang, Xuefeng. Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations. United States. https://doi.org/10.1021/acs.inorgchem.5b02619
Fang, Zongtang, Thanthiriwatte, K. Sahan, Dixon, David A., Andrews, Lester, and Wang, Xuefeng. Wed . "Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations". United States. https://doi.org/10.1021/acs.inorgchem.5b02619. https://www.osti.gov/servlets/purl/1371182.
@article{osti_1371182,
title = {Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations},
author = {Fang, Zongtang and Thanthiriwatte, K. Sahan and Dixon, David A. and Andrews, Lester and Wang, Xuefeng},
abstractNote = {Reactions of laser ablated cerium atoms with hydrogen peroxide or hydrogen and oxygen mixtures diluted in argon and condensed at 4 K produced the Ce(OH)3 and Ce(OH)2 molecules and Ce(OH)2+ cation as major products. Additional minor products were identified as the Ce(OH)4, HCeO, and OCeOH molecules. These new species were identified from their matrix infrared spectra with D2O2, D2, and 18O2 isotopic substitution and correlating observed frequencies with values calculated by density functional theory. We find that the amounts of Ce(OH)3 and of the Ce(OH)2+ cation increase on UV ($λ$ > 220 nm) photolysis, while Ce(OH)2, Ce(OH)4, and HCeO are photosensitive. The observed major species for Ce are in the +III or +II oxidation state, and the minor product, Ce(OH)4, is in the +IV oxidation state. The calculations for the vibrational frequencies with the B3LYP functional agree well with the experiment. The NBO analysis shows significant backbonding to the metal 4f and 5d orbitals for the closed shell species. Most open shell species have the excess spin in the 4f with paired spin in the 5d due to backbonding. The heats of formation of the observed species were derived from the available data from experiment and the calculated reaction energies. The major products in this study are different from similar reactions for Th where the tetrahydroxide was the major species.},
doi = {10.1021/acs.inorgchem.5b02619},
journal = {Inorganic Chemistry},
number = 4,
volume = 55,
place = {United States},
year = {2016},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Hydroxide complexes of cerium(III)
journal, March 1978


Preparation of Cerium Hydroxide by Green Synthesis and Characterization
journal, December 2014


Preparation and characterization of ceria under an oxidizing atmosphere. Thermal analysis, XPS, and EPR study
journal, June 1993

  • Abi-aad, Edmond; Bechara, Rafeh; Grimblot, Jean
  • Chemistry of Materials, Vol. 5, Issue 6
  • DOI: 10.1021/cm00030a013

Preparation and characterization of ceria nanospheres by microwave-hydrothermal method
journal, December 2008


Synthesis and characterization of cerium oxide nanoparticles coated with turbostratic boron nitride
journal, January 2003

  • Masui, Toshiyuki; Hirai, Hidekazu; Hamada, Ryo
  • Journal of Materials Chemistry, Vol. 13, Issue 3
  • DOI: 10.1039/b208109a

Thermochemical hydrogen production from a two-step solar-driven water-splitting cycle based on cerium oxides
journal, December 2006


Efficient Visible-Light Photocatalytic Water Splitting by Minute Amounts of Gold Supported on Nanoparticulate CeO 2 Obtained by a Biopolymer Templating Method
journal, May 2011

  • Primo, Ana; Marino, Tiziana; Corma, Avelino
  • Journal of the American Chemical Society, Vol. 133, Issue 18
  • DOI: 10.1021/ja2011498

Highly defective CeO 2 as a promoter for efficient and stable water oxidation
journal, January 2015

  • Liang, Fengli; Yu, Ying; Zhou, Wei
  • Journal of Materials Chemistry A, Vol. 3, Issue 2
  • DOI: 10.1039/C4TA05770H

Ceria-Based Solid Catalysts for Organic Chemistry
journal, May 2010


Synthesis and physicochemical characterizations of nanostructured Pt/Al2O3–CeO2 catalysts for total oxidation of VOCs
journal, February 2011


Ozonation of model organic compounds catalysed by nanostructured cerium oxides
journal, March 2011

  • Orge, Carla A.; Órfão, José J. M.; Pereira, Manuel F. R.
  • Applied Catalysis B: Environmental, Vol. 103, Issue 1-2
  • DOI: 10.1016/j.apcatb.2011.01.026

Matrix Infrared Spectroscopic and Computational Investigations of the Lanthanide−Methylene Complexes CH 2 LnF 2 with Single Ln−C Bonds
journal, March 2011

  • Wang, Xuefeng; Cho, Han-Gook; Andrews, Lester
  • The Journal of Physical Chemistry A, Vol. 115, Issue 10
  • DOI: 10.1021/jp111592e

Infrared Spectra and Quantum Chemical Calculations of the Bridge-Bonded HC(F)LnF 2 (Ln = La–Lu) Complexes
journal, August 2011

  • Gong, Yu; Wang, Xuefeng; Andrews, Lester
  • Organometallics, Vol. 30, Issue 16
  • DOI: 10.1021/om200533q

Reactions of Late Lanthanide Metal Atoms and Methanol in Solid Argon: A Matrix Isolation Infrared Spectroscopic and Theoretical Study
journal, December 2011

  • Gong, Yu; Andrews, Lester; Chen, Mingyang
  • The Journal of Physical Chemistry A, Vol. 115, Issue 51
  • DOI: 10.1021/jp209135a

Reactions of Lanthanide Atoms with Oxygen Difluoride and the Role of the Ln Oxidation State
journal, December 2013

  • Mikulas, Tanya; Chen, Mingyang; Dixon, David A.
  • Inorganic Chemistry, Vol. 53, Issue 1
  • DOI: 10.1021/ic402422h

Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MH x (H 2 ) y (M = Tb−Lu, x = 1−4, y = 0−3)
journal, November 2009

  • Wang, Xuefeng; Andrews, Lester; Infante, Ivan
  • The Journal of Physical Chemistry A, Vol. 113, Issue 45
  • DOI: 10.1021/jp9043754

Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MH x (H 2 ) y Species (M = La−Gd; x = 1−4; y = 0−6)
journal, March 2009

  • Infante, Ivan; Gagliardi, Laura; Wang, Xuefeng
  • The Journal of Physical Chemistry A, Vol. 113, Issue 11
  • DOI: 10.1021/jp8099658

Characterization of the Reaction Products of Laser-Ablated Late Lanthanide Metal Atoms with Dinitrogen. Matrix IR Spectra of LnN, (LnN) 2 , and Ln(NN) x Molecules
journal, March 1999

  • Willson, Stephen P.; Andrews, Lester
  • The Journal of Physical Chemistry A, Vol. 103, Issue 10
  • DOI: 10.1021/jp984181r

Characterization of the Reaction Products of Laser-Ablated Early Lanthanide Metal Atoms with Dinitrogen. Infrared Spectra of LnN, LnN 2 , (LnN) 2 , and Ln(NN) x Molecules
journal, December 1998

  • Willson, Stephen P.; Andrews, Lester
  • The Journal of Physical Chemistry A, Vol. 102, Issue 50
  • DOI: 10.1021/jp9832342

Characterization of the Reaction Products of Laser-Ablated Lanthanide Metal Atoms with Nitric Oxide. Infrared Spectra of the NLnO Molecules in Solid Argon
journal, April 2000

  • Willson, Stephen P.; Andrews, Lester; Neurock, Matthew
  • The Journal of Physical Chemistry A, Vol. 104, Issue 16
  • DOI: 10.1021/jp992727j

Reactions of Cerium Atoms and Dicerium Molecules with CO:  Formation of Cerium Carbonyls and Photoconversion to CO-Activated Insertion Molecules
journal, August 2006

  • Zhou, Mingfei; Jin, Xi; Li, Jun
  • The Journal of Physical Chemistry A, Vol. 110, Issue 34
  • DOI: 10.1021/jp062073w

CO Activation on the Late Lanthanide Dimers:  Matrix Infrared Spectra of the Ln 222 -C, O)] x (Ln = Tb, Dy, Ho, Er, Lu; x = 1, 2) Molecules
journal, April 2008

  • Jiang, Ling; Jin, Xi; Zhou, Mingfei
  • The Journal of Physical Chemistry A, Vol. 112, Issue 16
  • DOI: 10.1021/jp7115966

Reactions of Gadolinium Atoms and Dimers with CO:  Formation of Gadolinium Carbonyls and Photoconversion to CO Activated Molecules
journal, November 2006

  • Jin, Xi; Jiang, Ling; Xu, Qiang
  • The Journal of Physical Chemistry A, Vol. 110, Issue 46
  • DOI: 10.1021/jp064751k

Unique Structural Trends in the Lanthanoid Oxocarbonyl Complexes
journal, June 2008

  • Jiang, Ling; Zhang, Xin-Bo; Han, Song
  • Inorganic Chemistry, Vol. 47, Issue 11
  • DOI: 10.1021/ic800112d

Matrix Infrared Spectroscopic and Theoretical Studies on the Reactions of Late Lanthanoid Atoms with Nitrous Oxide in Excess Argon
journal, April 2009

  • Jiang, Ling; Xu, Qiang
  • The Journal of Physical Chemistry A, Vol. 113, Issue 13
  • DOI: 10.1021/jp809549u

Matrix Infrared Spectroscopic and Theoretical Studies on the Reactions of Early Lanthanoid Atoms with Nitrous Oxide in Excess Argon
journal, September 2008

  • Jiang, Ling; Xu, Qiang
  • The Journal of Physical Chemistry A, Vol. 112, Issue 37
  • DOI: 10.1021/jp804326g

Reactions of Late Lanthanide Metal Atoms with Water Molecules:  A Matrix Isolation Infrared Spectroscopic and Theoretical Study
journal, August 2007

  • Xu, Jia; Jin, Xi; Zhou, Mingfei
  • The Journal of Physical Chemistry A, Vol. 111, Issue 30
  • DOI: 10.1021/jp073047g

Reactions of Early Lanthanide Metal Atoms (Nd, Sm, Eu) with Water Molecules. A Matrix Isolation Infrared Spectroscopic and Theoretical Study
journal, September 2006

  • Xu, Jia; Zhou, Mingfei
  • The Journal of Physical Chemistry A, Vol. 110, Issue 36
  • DOI: 10.1021/jp063776g

Infrared spectroscopic and theoretical study of the reactions of cerium atoms with methanol in solid argon
journal, April 2015


Infrared Spectra and Electronic Structure Calculations for the Group 2 Metal M(OH) 2 Dihydroxide Molecules
journal, March 2005

  • Wang, Xuefeng; Andrews, Lester
  • The Journal of Physical Chemistry A, Vol. 109, Issue 12
  • DOI: 10.1021/jp044660s

Infrared Spectra and Density Functional Calculations for the Sc(OH) 2,3 and HOScO Molecules and the Sc(OH) 2 + Cation in Solid Argon
journal, February 2006

  • Wang, Xuefeng; Andrews, Lester
  • The Journal of Physical Chemistry A, Vol. 110, Issue 5
  • DOI: 10.1021/jp056518c

Infrared Spectra and Density Functional Calculations for M(OH) 2,3 and HOMO Molecules and M(OH) 2 + Cations (M = Y, La)
journal, March 2006

  • Wang, Xuefeng; Andrews, Lester
  • The Journal of Physical Chemistry A, Vol. 110, Issue 12
  • DOI: 10.1021/jp0570263

Infrared Spectra and Structures for Group 4 Dihydroxide and Tetrahydroxide Molecules
journal, December 2005

  • Wang, Xuefeng; Andrews, Lester
  • The Journal of Physical Chemistry A, Vol. 109, Issue 47
  • DOI: 10.1021/jp054482i

Infrared Spectra and Structures of the Coinage Metal Dihydroxide Molecules
journal, November 2005

  • Wang, Xuefeng; Andrews, Lester
  • Inorganic Chemistry, Vol. 44, Issue 24
  • DOI: 10.1021/ic051201c

Zinc and Cadmium Dihydroxide Molecules:  Matrix Infrared Spectra and Theoretical Calculations
journal, May 2005

  • Wang, Xuefeng; Andrews, Lester
  • The Journal of Physical Chemistry A, Vol. 109, Issue 17
  • DOI: 10.1021/jp050362z

Infrared spectra and structures of the Th(OH)2 and Th(OH)4 molecules
journal, January 2005

  • Wang, Xuefeng; Andrews, Lester
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 22
  • DOI: 10.1039/b509401a

Matrix infrared spectra and density functional calculations of transition metal hydrides and dihydrogen complexes
journal, January 2004

  • Andrews, Lester
  • Chemical Society Reviews, Vol. 33, Issue 2
  • DOI: 10.1039/b210547k

IR Spectroscopic Study of H 2 O 2 , HDO 2 , and D 2 O 2 Isolated in Ar, Kr, and Xe Matrices
journal, February 1997

  • Pettersson, Mika; Tuominen, Susanna; Räsänen, Markku
  • The Journal of Physical Chemistry A, Vol. 101, Issue 6
  • DOI: 10.1021/jp962946u

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988


Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
journal, February 1992

  • Godbout, Nathalie; Salahub, Dennis R.; Andzelm, Jan
  • Canadian Journal of Chemistry, Vol. 70, Issue 2
  • DOI: 10.1139/v92-079

Energy‐adjusted a b i n i t i o pseudopotentials for the rare earth elements
journal, February 1989

  • Dolg, M.; Stoll, H.; Preuss, H.
  • The Journal of Chemical Physics, Vol. 90, Issue 3
  • DOI: 10.1063/1.456066

Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials
journal, October 2001

  • Cao, Xiaoyan; Dolg, Michael
  • The Journal of Chemical Physics, Vol. 115, Issue 16
  • DOI: 10.1063/1.1406535

NBO 6.0 : Natural bond orbital analysis program
journal, March 2013

  • Glendening, Eric D.; Landis, Clark R.; Weinhold, Frank
  • Journal of Computational Chemistry, Vol. 34, Issue 16
  • DOI: 10.1002/jcc.23266

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
journal, September 1988

  • Reed, Alan E.; Curtiss, Larry A.; Weinhold, Frank
  • Chemical Reviews, Vol. 88, Issue 6
  • DOI: 10.1021/cr00088a005

Natural population analysis
journal, July 1985

  • Reed, Alan E.; Weinstock, Robert B.; Weinhold, Frank
  • The Journal of Chemical Physics, Vol. 83, Issue 2
  • DOI: 10.1063/1.449486

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982

  • Purvis, George D.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 76, Issue 4
  • DOI: 10.1063/1.443164

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989


Coupled-cluster theory in quantum chemistry
journal, February 2007


Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
journal, September 1994


An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen
journal, June 1988

  • Rittby, Magnus; Bartlett, Rodney J.
  • The Journal of Physical Chemistry, Vol. 92, Issue 11
  • DOI: 10.1021/j100322a004

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
journal, January 2004

  • Reiher, Markus; Wolf, Alexander
  • The Journal of Chemical Physics, Vol. 121, Issue 22
  • DOI: 10.1063/1.1818681

Gas Phase Properties of MX 2 and MX 4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium
journal, May 2015

  • Thanthiriwatte, K. Sahan; Vasiliu, Monica; Battey, Samuel R.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 22
  • DOI: 10.1021/acs.jpca.5b02544

Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
journal, January 2001

  • de Jong, W. A.; Harrison, R. J.; Dixon, D. A.
  • The Journal of Chemical Physics, Vol. 114, Issue 1
  • DOI: 10.1063/1.1329891

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

Correlation consistent basis sets for actinides. I. The Th and U atoms
journal, February 2015

  • Peterson, Kirk A.
  • The Journal of Chemical Physics, Vol. 142, Issue 7
  • DOI: 10.1063/1.4907596

The infrared absorption spectrum of hydroxyl radicals in solid argon
journal, October 1988


Argon matrix infrared spectra and vibrational analysis of the hydroperoxyl and deuteroperoxyl free radicals
journal, January 1974

  • Smith, David W.; Andrews, Lester
  • The Journal of Chemical Physics, Vol. 60, Issue 1
  • DOI: 10.1063/1.1680809

Photochemical Studies of Hydrogen Peroxide in Solid Rare Gases:  Formation of the HOH···O( 3 P) Complex
journal, September 1998

  • Pehkonen, Susanna; Pettersson, Mika; Lundell, Jan
  • The Journal of Physical Chemistry A, Vol. 102, Issue 39
  • DOI: 10.1021/jp982111e

On microwave discharge sources of new chemical species for matrix‐isolation spectroscopy and the identification of charged species
journal, August 1976

  • Wight, Charles A.; Ault, Bruce S.; Andrews, Lester
  • The Journal of Chemical Physics, Vol. 65, Issue 4
  • DOI: 10.1063/1.433233

The Thermodynamic Properties of the f -Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides
journal, March 2014

  • Konings, Rudy J. M.; Beneš, Ondrej; Kovács, Attila
  • Journal of Physical and Chemical Reference Data, Vol. 43, Issue 1
  • DOI: 10.1063/1.4825256

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988


Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986


Density Functionals with Broad Applicability in Chemistry
journal, February 2008

  • Zhao, Yan; Truhlar, Donald G.
  • Accounts of Chemical Research, Vol. 41, Issue 2
  • DOI: 10.1021/ar700111a

Matrix Infrared Spectra and Density Functional Calculations of Ni(CO) x - , x = 1−3
journal, November 1998

  • Zhou, Mingfei; Andrews, Lester
  • Journal of the American Chemical Society, Vol. 120, Issue 44
  • DOI: 10.1021/ja9820644

Infrared spectra of the CO2− and C2O4− anions isolated in solid argon
journal, February 1999

  • Zhou, Mingfei; Andrews, Lester
  • The Journal of Chemical Physics, Vol. 110, Issue 5
  • DOI: 10.1063/1.477947

A study of some gas-phase lanthanide plus oxidant chemiionization reactions with chemielectron spectroscopy
journal, December 1991

  • Cockett, Martin C. R.; Nyulászi, László; Veszprémi, Tamás
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 57, Issue 3-4
  • DOI: 10.1016/0368-2048(91)80021-L

Computational Study of the Hydrolysis Reactions of the Ground and First Excited Triplet States of Small TiO 2 Nanoclusters
journal, April 2011

  • Wang, Tsang-Hsiu; Fang, Zongtang; Gist, Natalie W.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 19
  • DOI: 10.1021/jp111026x

Computational Study of the Hydrolysis Reactions of Small MO 2 (M = Zr and Hf) Nanoclusters with Water
journal, April 2012

  • Fang, Zongtang; Outlaw, Matthew D.; Smith, Kyle K.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 15
  • DOI: 10.1021/jp210867w

Introduction to Active Thermochemical Tables:  Several “Key” Enthalpies of Formation Revisited
journal, November 2004

  • Ruscic, Branko; Pinzon, Reinhardt E.; Morton, Melita L.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 45
  • DOI: 10.1021/jp047912y

    Works referencing / citing this record:

    Investigating the Hybrid-Structure-Effect of CeO 2 -Encapsulated Au Nanostructures on the Transfer Coupling of Nitrobenzene
    journal, January 2018


    Reaction mechanism between small-sized Ce clusters and water molecules: an ab initio investigation on Ce n + H 2 O
    journal, January 2019

    • Zhou, Rulong; Yang, Yang; Pande, Seema
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 7
    • DOI: 10.1039/c8cp07551d

    Reaction mechanism between small-sized Ce clusters and water molecules II: an ab initio investigation on Ce n ( n = 1–3) + m H 2 O ( m = 2–6)
    journal, January 2019

    • Zhou, Rulong; Ma, Shanshan; Yang, Yang
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 17
    • DOI: 10.1039/c9cp01027k

    Spin-orbit coupling and vibronic transitions of two Ce(C 4 H 6 ) isomers probed by mass-analyzed threshold ionization and relativistic quantum computation
    journal, September 2019

    • Zhang, Yuchen; Cao, Wenjin; Yang, Dong-Sheng
    • The Journal of Chemical Physics, Vol. 151, Issue 12
    • DOI: 10.1063/1.5123729