Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters

Ward, T. B.; Miliordos, E.; Carnegie, P. D.; Xantheas, S. S.; Duncan, M. A.

doi:10.1063/1.4984826

Title: Ortho-para interconversion in cation-water complexes: The case of V⁺(H₂O) and Nb⁺(H₂O) clusters

Abstract

Vanadium and niobium cation-water complexes, V⁺(H₂O) and Nb⁺(H₂O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O–H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. We report the $$A$$ rotational constants are smaller than expected and the normal 1:3 intensity ratios for K = even:odd levels for independent ortho:para nuclear spin states are missing for some complexes. We relied on highly correlated internally contracted Multi-Reference Configuration Interaction (icMRCI) and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to quasi-C_2v symmetry with significant probability off the C₂ axis, thus explaining the reduced $$A$$ values. Both vanadium and iobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 106 sec-1).

Authors:

Ward, T. B. ^[1]; Miliordos, E. ^[2]; Carnegie, P. D. ^[1];

^[2];

^[1]

Univ. of Georgia, Athens, GA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Publication Date:: Fri Jun 09 00:00:00 EDT 2017

Research Org.:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

OSTI Identifier:: 1364008

Alternate Identifier(s):: OSTI ID: 1366561

Report Number(s):: PNNL-SA-124984
Journal ID: ISSN 0021-9606; KC0301050

Grant/Contract Number:: AC05-76RL01830; CHE-1464708; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 146; Journal Issue: 22; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Ward, T. B., Miliordos, E., Carnegie, P. D., Xantheas, S. S., and Duncan, M. A. Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4984826.

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                    Ward, T. B., Miliordos, E., Carnegie, P. D., Xantheas, S. S., & Duncan, M. A. Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters.  United States.  https://doi.org/10.1063/1.4984826

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                    Ward, T. B., Miliordos, E., Carnegie, P. D., Xantheas, S. S., and Duncan, M. A. Fri .  
"Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters".  United States.  https://doi.org/10.1063/1.4984826.  https://www.osti.gov/servlets/purl/1364008.

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@article{osti_1364008,

  title        = {Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters},

  author       = {Ward, T. B. and Miliordos, E. and Carnegie, P. D. and Xantheas, S. S. and Duncan, M. A.},

  abstractNote = {Vanadium and niobium cation-water complexes, V+(H2O) and Nb+(H2O), are produced by laser vaporization in a pulsed supersonic expansion, mass selected in a time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy using rare gas atom (Ar, Ne) complex predissociation. The vibrational bands measured in the O–H stretching region contain K-type rotational sub-band structure, which provides insight into the structures of these complexes. However, rotational sub-bands do not exhibit the simple patterns seen previously for other metal ion-water complexes. We report the $A$ rotational constants are smaller than expected and the normal 1:3 intensity ratios for K = even:odd levels for independent ortho:para nuclear spin states are missing for some complexes. We relied on highly correlated internally contracted Multi-Reference Configuration Interaction (icMRCI) and Coupled Cluster [CCSD(T)] electronic structure calculations of those complexes with and without the rare gas atoms to investigate these anomalies. Rare gas atoms were found to bind via asymmetric motifs to the hydrated complexes undergoing large amplitude motions that vibrationally average to quasi-C2v symmetry with significant probability off the C2 axis, thus explaining the reduced $A$ values. Both vanadium and iobium cations exhibit unusually strong nuclear spin coupling to the hydrogen atoms of water, the values of which vary with their electronic state. This catalyzes ortho-para interconversion in some complexes and explains the rotational patterns. The rate of ortho-para relaxation in the equilibrated complexes must therefore be greater than the collisional cooling rate in the supersonic expansion (about 106 sec-1).},

  doi          = {10.1063/1.4984826},

  journal      = {Journal of Chemical Physics},

  number       = 22,

  volume       = 146,

  place        = {United States},

  year         = {Fri Jun 09 00:00:00 EDT 2017},

  month        = {Fri Jun 09 00:00:00 EDT 2017}

}

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Abstract

Citation Formats

Ions in Solution book, January 1999

Ions in Solution and their Solvation book, June 2015

Ion Thermochemistry and Solvation From Gas Phase Ion Equilibria journal, October 1977

SPECTROSCOPY OF METAL ION COMPLEXES: Gas-Phase Models for Solvation journal, October 1997

Frontiers in the infrared spectroscopy of gas phase metal ion complexes journal, January 2005

Generation, Stability, and Reactivity of Small, Multiply Charged Ions in the Gas Phase journal, September 1999

How many molecules make a solution? journal, April 2002

Metal Ion Solvation in the Gas Phase: The Quest for Higher Oxidation States journal, September 2002

Hydrated metal ions in the gas phase journal, January 2007

Gas-phase water and hydroxyl binding energies for monopositive first-row transition metal ions journal, May 1989

Sequential solvation of atomic transition-metal ions. The second solvent molecule can bind more strongly than the first journal, May 1989

Solvation of Transition Metal Ions by Water. Sequential Binding Energies of M+(H2O)x (x = 1-4) for M = Ti to Cu Determined by Collision-Induced Dissociation journal, April 1994

Unimolecular Reactions of Dihydrated Alkaline Earth Metal Dications M2+(H2O)2, M = Be, Mg, Ca, Sr, and Ba: Salt-Bridge Mechanism in the Proton-Transfer Reaction M2+(H2O)2 → MOH+ + H3O+ February 1999

Binding energies of first and second shell water molecules in the Fe( H2 O)2+, Co( H2 O)2+ and Au( H2 O)2+ cluster ions journal, April 2001

Formation of hydrated triply charged metal ions from aqueous solutions using nanodrop mass spectrometry journal, July 2006

Hydration Energies of Zinc(II): Threshold Collision-Induced Dissociation Experiments and Theoretical Studies journal, December 2009

Threshold collision-induced dissociation of hydrated cadmium (II): Experimental and theoretical investigation of the binding energies for Cd2+(H2O)n complexes (n=4–11) journal, February 2010

Threshold collision-induced dissociation of Sr2+(H2O)x complexes (x=1–6): An experimental and theoretical investigation of the complete inner shell hydration energies of Sr2+ journal, January 2010

Fifty years of ion and neutral thermochemistry by mass spectrometry journal, February 2015

Cationic Noncovalent Interactions: Energetics and Periodic Trends journal, March 2016

Reactions of M + (H 2 O) n , n < 40, M = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, with D 2 O Reveal Water Activation in Mn + (H 2 O) n journal, October 2012

Reactivity of Hydrated Monovalent First Row Transition Metal Ions M + (H 2 O) n , M = V, Cr, Mn, Fe, Co, Ni, Cu, Zn, toward Molecular Oxygen, Nitrous Oxide, and Carbon Dioxide journal, April 2012

The binding energies of one and two water molecules to the first transition‐row metal positive ions journal, June 1989

A theoretical study of the positive and dipositive ions of M(NH 3 ) n and M(H 2 O) n for M=Mg, Ca, or Sr journal, March 1992

Successive H2O Binding Energies for Fe(H2O)n+ journal, June 1995

Structures and binding enthalpies of M+(H2O)n clusters, M=Cu, Ag, Au journal, January 1999

Reactivity of Sc + ( 3 D, 1 D) and V + ( 5 D, 3 F): Reaction of Sc + and V + with Water journal, January 1999

Reactivity of Cr + ( 6 S, 4 D), Mn + ( 7 S, 5 S), and Fe + ( 6 D, 4 F): Reaction of Cr + , Mn + , and Fe + with Water journal, September 1999

Reactivity of Co + ( 3 F, 5 F), Ni + ( 2 D, 4 F), and Cu + ( 1 S, 3 D): Reaction of Co + , Ni + , and Cu + with Water journal, January 2000

Structures, energies, and spectra of aqua-silver (I) complexes journal, October 2003

Insights into the Structures, Energetics, and Vibrations of Monovalent Cation−(Water) 1 - 6 Clusters † journal, April 2004

Why the hydration energy of Au+ is larger for the second water molecule than the first one: Skewed orbitals overlap journal, August 2005

Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model journal, September 2008

Model Systems for Probing Metal Cation Hydration: The V + (H 2 O) and ArV + (H 2 O) Complexes † journal, August 2007

Theoretical Study of [Ni (H 2 O) n ] 2+ (H 2 O) m ( n ≤ 6, m ≤ 18) journal, May 2011

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Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters journal, February 2014

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Absorption spectra of size‐selected solvated metal cations: Electronic states, symmetries, and orbitals in Sr + (NH 3 ) 1,2 and Sr + (H 2 O) 1,2 journal, March 1991

Photodissociation spectroscopy of Mg + –H 2 O and Mg + –D 2 O journal, December 1992

Photodissociation spectroscopy of Ca + –H 2 O and Ca + –D 2 O journal, March 1996

Photodissociation study on Ca + (H 2 O) n , n =1–6: Electron structure and photoinduced dehydrogenation reaction journal, June 1996

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Recent advances in the visible and UV spectroscopy of metal dication complexes journal, September 2010

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Insights into Gas-Phase Structural Conformers of Hydrated Rubidium and Cesium Cations, M + (H 2 O) n Ar (M = Rb, Cs; n = 3–5), Using Infrared Photodissociation Spectroscopy journal, February 2014

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Infrared Spectroscopy of Solvation and Isomers in Fe+(H2O)1,2Arm Complexes journal, January 2004

Infrared Photodissociation Spectroscopy of Mg + (H 2 O)Ar n Complexes: Isomers in Progressive Microsolvation journal, August 2005

Solvation Dynamics in Ni + (H 2 O) n Clusters Probed with Infrared Spectroscopy journal, November 2005

Infrared spectroscopy of the Li+(H2O)Ar complex: the role of internal energy and its dependence on ion preparation journal, January 2006

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Infrared Spectroscopy of Cr + (H 2 O) and Cr 2+ (H 2 O): The Role of Charge in Cation Hydration journal, July 2008

Infrared spectroscopy of Sc + (H 2 O) and Sc 2+ (H 2 O) via argon complex predissociation: The charge dependence of cation hydration journal, January 2011

Infrared Spectroscopy of Mn + (H 2 O) and Mn 2+ (H 2 O) via Argon Complex Predissociation journal, July 2011

Infrared spectroscopy of V2+(H2O) complexes journal, March 2012

Infrared Spectroscopy of Solvation in Small Zn + (H 2 O) n Complexes journal, July 2013

Infrared spectroscopy of the Ti(H2O)Ar+ ion–molecule complex: Electronic state switching induced by argon journal, June 2016

Infrared Photodissociation Spectroscopy of [Mg·(H 2 O) 1-4 ] + and [Mg·(H 2 O) 1-4 ·Ar] + journal, June 2004

Structures of [Mg·(H2O)1,2]+ and [Al·(H2O)1,2]+ ions studied by infrared photodissociation spectroscopy: evidence of [HO–Al–H]+ ion core structure in [Al·(H2O)2]+ journal, May 2004

Infrared spectroscopy of Cu+(H2O)n and Ag+(H2O)n: Coordination and solvation of noble-metal ions journal, May 2007

Coordinatively unsaturated cobalt ion in Co+(H2O)n (n=4–6) probed with infrared photodissociation spectroscopy journal, May 2011

Photodissociation Studies of the Electronic and Vibrational Spectroscopy of Ni + (H 2 O) journal, January 2012

Dissociation Energy and Electronic and Vibrational Spectroscopy of Co + (H 2 O) and Its Isotopomers journal, August 2012

Reactivity and Infrared Spectroscopy of Gaseous Hydrated Trivalent Metal Ions journal, July 2008

Infrared Action Spectra of Ca 2+ (H 2 O) 11−69 Exhibit Spectral Signatures for Condensed-Phase Structures with Increasing Cluster Size journal, November 2008

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Zn 2+ Has a Primary Hydration Sphere of Five: IR Action Spectroscopy and Theoretical Studies of Hydrated Zn 2+ Complexes in the Gas Phase journal, December 2010

Coordination Numbers of Hydrated Divalent Transition Metal Ions Investigated with IRPD Spectroscopy journal, December 2011

Coordination and Solvation of the Au + Cation: Infrared Photodissociation Spectroscopy of Mass-Selected Au(H 2 O) n + ( n = 1–8) Complexes journal, October 2012

Invited Review Article: Laser vaporization cluster sources journal, April 2012

Reflectron time‐of‐flight mass spectrometer for laser photodissociation journal, April 1992

Title: Ortho-para interconversion in cation-water complexes: The case of V⁺(H₂O) and Nb⁺(H₂O) clusters

Ions in Solution
book, January 1999

Ions in Solution and their Solvation
book, June 2015

Ion Thermochemistry and Solvation From Gas Phase Ion Equilibria
journal, October 1977

SPECTROSCOPY OF METAL ION COMPLEXES: Gas-Phase Models for Solvation
journal, October 1997

Frontiers in the infrared spectroscopy of gas phase metal ion complexes
journal, January 2005

Generation, Stability, and Reactivity of Small, Multiply Charged Ions in the Gas Phase
journal, September 1999

How many molecules make a solution?
journal, April 2002

Metal Ion Solvation in the Gas Phase: The Quest for Higher Oxidation States
journal, September 2002

Hydrated metal ions in the gas phase
journal, January 2007

Gas-phase water and hydroxyl binding energies for monopositive first-row transition metal ions
journal, May 1989

Sequential solvation of atomic transition-metal ions. The second solvent molecule can bind more strongly than the first
journal, May 1989

Solvation of Transition Metal Ions by Water. Sequential Binding Energies of M+(H2O)x (x = 1-4) for M = Ti to Cu Determined by Collision-Induced Dissociation
journal, April 1994

Unimolecular Reactions of Dihydrated Alkaline Earth Metal Dications M2+(H2O)2, M = Be, Mg, Ca, Sr, and Ba: Salt-Bridge Mechanism in the Proton-Transfer Reaction M2+(H2O)2 → MOH+ + H3O+
February 1999

Binding energies of first and second shell water molecules in the Fe( H2 O)2+, Co( H2 O)2+ and Au( H2 O)2+ cluster ions
journal, April 2001

Formation of hydrated triply charged metal ions from aqueous solutions using nanodrop mass spectrometry
journal, July 2006

Hydration Energies of Zinc(II): Threshold Collision-Induced Dissociation Experiments and Theoretical Studies
journal, December 2009

Threshold collision-induced dissociation of hydrated cadmium (II): Experimental and theoretical investigation of the binding energies for Cd2+(H2O)n complexes (n=4–11)
journal, February 2010

Threshold collision-induced dissociation of Sr2+(H2O)x complexes (x=1–6): An experimental and theoretical investigation of the complete inner shell hydration energies of Sr2+
journal, January 2010

Fifty years of ion and neutral thermochemistry by mass spectrometry
journal, February 2015

Cationic Noncovalent Interactions: Energetics and Periodic Trends
journal, March 2016

Reactions of M ⁺ (H ₂ O) _n , n < 40, M = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, with D ₂ O Reveal Water Activation in Mn ⁺ (H ₂ O) _n
journal, October 2012

Reactivity of Hydrated Monovalent First Row Transition Metal Ions M ⁺ (H ₂ O) _n , M = V, Cr, Mn, Fe, Co, Ni, Cu, Zn, toward Molecular Oxygen, Nitrous Oxide, and Carbon Dioxide
journal, April 2012

The binding energies of one and two water molecules to the first transition‐row metal positive ions
journal, June 1989

A theoretical study of the positive and dipositive ions of M(NH ₃ ) _n and M(H ₂ O) _n for M=Mg, Ca, or Sr
journal, March 1992

Successive H2O Binding Energies for Fe(H2O)n+
journal, June 1995

Structures and binding enthalpies of M+(H2O)n clusters, M=Cu, Ag, Au
journal, January 1999

Reactivity of Sc ⁺ ( ³ D, ¹ D) and V ⁺ ( ⁵ D, ³ F): Reaction of Sc ⁺ and V ⁺ with Water
journal, January 1999

Reactivity of Cr ⁺ ( ⁶ S, ⁴ D), Mn ⁺ ( ⁷ S, ⁵ S), and Fe ⁺ ( ⁶ D, ⁴ F): Reaction of Cr ⁺ , Mn ⁺ , and Fe ⁺ with Water
journal, September 1999

Reactivity of Co ⁺ ( ³ F, ⁵ F), Ni ⁺ ( ² D, ⁴ F), and Cu ⁺ ( ¹ S, ³ D): Reaction of Co ⁺ , Ni ⁺ , and Cu ⁺ with Water
journal, January 2000

Structures, energies, and spectra of aqua-silver (I) complexes
journal, October 2003

Insights into the Structures, Energetics, and Vibrations of Monovalent Cation−(Water) ₁ _- ₆ Clusters ^†
journal, April 2004

Why the hydration energy of Au+ is larger for the second water molecule than the first one: Skewed orbitals overlap
journal, August 2005

Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model
journal, September 2008

Model Systems for Probing Metal Cation Hydration: The V ⁺ (H ₂ O) and ArV ⁺ (H ₂ O) Complexes ^†
journal, August 2007

Theoretical Study of [Ni (H ₂ O) _n ] ²⁺ (H ₂ O) _m ( n ≤ 6, m ≤ 18)
journal, May 2011

Theoretical Study of Nascent Hydration in the Fe ⁺ (H ₂ O) _n System
journal, February 2012

Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters
journal, February 2014

Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+
journal, January 2014

Ground and Excited States of the [Fe(H ₂ O) ₆ ] ²⁺ and [Fe(H ₂ O) ₆ ] ³⁺ Clusters: Insight into the Electronic Structure of the [Fe(H ₂ O) ₆ ] ²⁺ –[Fe(H ₂ O) ₆ ] ³⁺ Complex
journal, March 2015

Vibrational structure of an electrostatically bound ion–water complex
journal, October 1990

Absorption spectra of size‐selected solvated metal cations: Electronic states, symmetries, and orbitals in Sr ⁺ (NH ₃ ) _1,2 and Sr ⁺ (H ₂ O) _1,2
journal, March 1991

Photodissociation spectroscopy of Mg ⁺ –H ₂ O and Mg ⁺ –D ₂ O
journal, December 1992

Photodissociation spectroscopy of Ca ⁺ –H ₂ O and Ca ⁺ –D ₂ O
journal, March 1996

Photodissociation study on Ca ⁺ (H ₂ O) _n , n =1–6: Electron structure and photoinduced dehydrogenation reaction
journal, June 1996

Optical spectroscopy and photodissociation dynamics of multiply charged ions
journal, July 2004

Size-dependent reactivity in open shell metal-ion polar solvent clusters: spectroscopic probes of electronic-vibration coupling, oxidation and ionization
journal, October 2003

Photodissociation spectroscopy of Zn+(H2O) and Zn+(D2O)
journal, February 2005

Recent advances in the visible and UV spectroscopy of metal dication complexes
journal, September 2010

Spectroscopy and structure of solvated alkali-metal ions
journal, July 1997

Revisiting Li ⁺ (H ₂ O) _3–4 Ar ₁ Clusters: Evidence of High-Energy Conformers from Infrared Spectra
journal, May 2011

Insights into Gas-Phase Structural Conformers of Hydrated Rubidium and Cesium Cations, M ⁺ (H ₂ O) _n Ar (M = Rb, Cs; n = 3–5), Using Infrared Photodissociation Spectroscopy
journal, February 2014

Infrared spectroscopy of V+(H2O) and V+(D2O) complexes: Solvent deformation and an incipient reaction
journal, November 2003

Infrared Spectroscopy of Solvation and Isomers in Fe+(H2O)1,2Arm Complexes
journal, January 2004

Infrared Photodissociation Spectroscopy of Mg ⁺ (H ₂ O)Ar _n Complexes: Isomers in Progressive Microsolvation
journal, August 2005

Solvation Dynamics in Ni ⁺ (H ₂ O) _n Clusters Probed with Infrared Spectroscopy
journal, November 2005

Infrared spectroscopy of the Li+(H2O)Ar complex: the role of internal energy and its dependence on ion preparation
journal, January 2006

IR Spectroscopy and Theory of Cu ⁺ (H ₂ O)Ar ₂ and Cu ⁺ (D ₂ O)Ar ₂ in the O−H (O−D) Stretching Region: Fundamentals and Combination Bands
journal, April 2009

Infrared Spectroscopy of Cr ⁺ (H ₂ O) and Cr ²⁺ (H ₂ O): The Role of Charge in Cation Hydration
journal, July 2008

Infrared spectroscopy of Sc ⁺ (H ₂ O) and Sc ²⁺ (H ₂ O) via argon complex predissociation: The charge dependence of cation hydration
journal, January 2011

Infrared Spectroscopy of Mn ⁺ (H ₂ O) and Mn ²⁺ (H ₂ O) via Argon Complex Predissociation
journal, July 2011

Infrared spectroscopy of V2+(H2O) complexes
journal, March 2012

Infrared Spectroscopy of Solvation in Small Zn ⁺ (H ₂ O) _n Complexes
journal, July 2013

Infrared spectroscopy of the Ti(H2O)Ar+ ion–molecule complex: Electronic state switching induced by argon
journal, June 2016

Infrared Photodissociation Spectroscopy of [Mg·(H ₂ O) _1-4 ] ⁺ and [Mg·(H ₂ O) _1-4 ·Ar] ⁺
journal, June 2004

Structures of [Mg·(H2O)1,2]+ and [Al·(H2O)1,2]+ ions studied by infrared photodissociation spectroscopy: evidence of [HO–Al–H]+ ion core structure in [Al·(H2O)2]+
journal, May 2004

Infrared spectroscopy of Cu+(H2O)n and Ag+(H2O)n: Coordination and solvation of noble-metal ions
journal, May 2007

Coordinatively unsaturated cobalt ion in Co+(H2O)n (n=4–6) probed with infrared photodissociation spectroscopy
journal, May 2011

Photodissociation Studies of the Electronic and Vibrational Spectroscopy of Ni ⁺ (H ₂ O)
journal, January 2012

Dissociation Energy and Electronic and Vibrational Spectroscopy of Co ⁺ (H ₂ O) and Its Isotopomers
journal, August 2012

Reactivity and Infrared Spectroscopy of Gaseous Hydrated Trivalent Metal Ions
journal, July 2008

Infrared Action Spectra of Ca ²⁺ (H ₂ O) ₁₁₋₆₉ Exhibit Spectral Signatures for Condensed-Phase Structures with Increasing Cluster Size
journal, November 2008

Hydration of Alkaline Earth Metal Dications: Effects of Metal Ion Size Determined Using Infrared Action Spectroscopy
journal, September 2009

Zn ²⁺ Has a Primary Hydration Sphere of Five: IR Action Spectroscopy and Theoretical Studies of Hydrated Zn ²⁺ Complexes in the Gas Phase
journal, December 2010

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journal, October 2012

Invited Review Article: Laser vaporization cluster sources
journal, April 2012

Reflectron time‐of‐flight mass spectrometer for laser photodissociation
journal, April 1992

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
journal, August 2005

Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd
journal, March 2007