Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation

Li, Zhipeng; Hu, Zhubin; Jiang, Yanrong; Yuan, Qinqin; Sun, Haitao; Wang, Xue-Bin; Sun, Zhenrong

doi:10.1063/1.5100733

Title: Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation

Authors:

^[1]; Hu, Zhubin ^[2]; Jiang, Yanrong ^[2]; Yuan, Qinqin ^[3];

^[4];

^[3]; Sun, Zhenrong ^[4]

State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China, Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352, USA
State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China
Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352, USA
State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China, Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China

Publication Date:: 2019-06-28

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1530006

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 150 Journal Issue: 24; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Li, Zhipeng, Hu, Zhubin, Jiang, Yanrong, Yuan, Qinqin, Sun, Haitao, Wang, Xue-Bin, and Sun, Zhenrong. Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation.  United States: N. p., 2019. 
Web.  doi:10.1063/1.5100733.

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                    Li, Zhipeng, Hu, Zhubin, Jiang, Yanrong, Yuan, Qinqin, Sun, Haitao, Wang, Xue-Bin, & Sun, Zhenrong. Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation.  United States.  https://doi.org/10.1063/1.5100733

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                    Li, Zhipeng, Hu, Zhubin, Jiang, Yanrong, Yuan, Qinqin, Sun, Haitao, Wang, Xue-Bin, and Sun, Zhenrong. Fri .  
"Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation".  United States.  https://doi.org/10.1063/1.5100733.

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@article{osti_1530006,

  title        = {Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation},

  author       = {Li, Zhipeng and Hu, Zhubin and Jiang, Yanrong and Yuan, Qinqin and Sun, Haitao and Wang, Xue-Bin and Sun, Zhenrong},

  abstractNote = {},

  doi          = {10.1063/1.5100733},

  journal      = {Journal of Chemical Physics},

  number       = 24,

  volume       = 150,

  place        = {United States},

  year         = {2019},

  month        = {6}

}

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Title: Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation

Citation Formats

Choosing an effective protein bioconjugation strategy journal, November 2011

Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in Sn rings and chains (n=2–18) journal, May 2003

Electrospray Ionization Mass Spectrometric Analysis of Aqueous Polysulfide Solutions journal, June 2004

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

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An Evaluation of Harmonic Vibrational Frequency Scale Factors journal, November 2007

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters journal, November 2012

Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy journal, March 2000

A stable room-temperature sodium–sulfur battery journal, June 2016

Discovery and Characterization of a Disulfide-Locked C 2 -Symmetric Defensin Peptide journal, September 2014

Gas-Phase Multiply Charged Anions journal, November 1995

Direct observation of disulfide isomerization in a single protein journal, October 2011

Development of Sodium-Sulfur Batteries journal, July 2004

The second-order approximate coupled cluster singles and doubles model CC2 journal, September 1995

Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy journal, January 2017

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities journal, December 1998

Shuttle phenomenon – The irreversible oxidation mechanism of sulfur active material in Li–S battery journal, August 2013

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches journal, July 2000

Sulfur Cluster Dianions journal, June 1998

Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap journal, July 2008

Allium Chemistry: Synthesis and Sigmatropic Rearrangements of Alk(en)yl 1-Propenyl Disulfide S -Oxides from Cut Onion and Garlic 1 journal, January 1996

Electronic structure calculations on workstation computers: The program system turbomole journal, October 1989

Prediction and observation of ring and chain isomers in Sn− i ons journal, April 1995

Multifaceted Roles of Disulfide Bonds. Peptides as Therapeutics journal, October 2013

Anions made of cations and dianions: [CsC9]− and [CsC7]− journal, July 1999

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon journal, January 1993

Reactivity and Stability of Glucosinolates and Their Breakdown Products in Foods journal, August 2014

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal, July 2007

Liquid electrolyte lithium/sulfur battery: Fundamental chemistry, problems, and solutions journal, June 2013

Applications of Synthetic Organic Tetrasulfides as H 2 S Donors journal, April 2017

Rechargeable Lithium–Sulfur Batteries journal, July 2014

Polysulfide Chemistry in Sodium-Sulfur Batteries and Related Systems- A Computational Study by G3X(MP2) and PCM Calculations journal, January 2013

Oxidative Folding of Proteins journal, November 2000

Hydrogen sulfide mediates the vasoactivity of garlic journal, October 2007

Rings and chains in sulfur cluster anions S − to S 9 − : Theory (simulated annealing) and experiment (photoelectron detachment) journal, April 1995

Multiply Charged Anions in the Gas Phase journal, January 2002

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal, November 1994

Disulfide- and Multisulfide-Containing Metabolites from Marine Organisms journal, December 2011

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F journal, October 1983

Development of the First Generation of Disulfide-Based Subtype-Selective and Potent Covalent Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors journal, February 2017

A density functional study for the isomers of anionic sulfur clusters S− (n=3–20) journal, December 2001

Investigation of Free Singly and Doubly Charged Alkali Metal Sulfate Ion Pairs: M + (SO 4 2- ) and [M + (SO 4 2- )] 2 (M = Na, K) journal, May 1999

PEGylation of native disulfide bonds in proteins journal, December 2006

Choosing an effective protein bioconjugation strategy
journal, November 2011

Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in Sn rings and chains (n=2–18)
journal, May 2003

Electrospray Ionization Mass Spectrometric Analysis of Aqueous Polysulfide Solutions
journal, June 2004

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

Negative ion photoelectron spectra of ISO3–, IS2O3–, and IS2O4– intermediates formed in interfacial reactions of ozone and iodide/sulfite aqueous microdroplets
journal, December 2016

An Evaluation of Harmonic Vibrational Frequency Scale Factors
journal, November 2007

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
journal, November 2012

Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy
journal, March 2000

A stable room-temperature sodium–sulfur battery
journal, June 2016

Discovery and Characterization of a Disulfide-Locked C ₂ -Symmetric Defensin Peptide
journal, September 2014

Gas-Phase Multiply Charged Anions
journal, November 1995

Direct observation of disulfide isomerization in a single protein
journal, October 2011

Development of Sodium-Sulfur Batteries
journal, July 2004

The second-order approximate coupled cluster singles and doubles model CC2
journal, September 1995

Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy
journal, January 2017

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998

Shuttle phenomenon – The irreversible oxidation mechanism of sulfur active material in Li–S battery
journal, August 2013

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
journal, July 2000

Sulfur Cluster Dianions
journal, June 1998

Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap
journal, July 2008

Allium Chemistry: Synthesis and Sigmatropic Rearrangements of Alk(en)yl 1-Propenyl Disulfide S -Oxides from Cut Onion and Garlic ¹
journal, January 1996

Electronic structure calculations on workstation computers: The program system turbomole
journal, October 1989

Prediction and observation of ring and chain isomers in Sn− i ons
journal, April 1995

Multifaceted Roles of Disulfide Bonds. Peptides as Therapeutics
journal, October 2013

Anions made of cations and dianions: [CsC9]− and [CsC7]−
journal, July 1999

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

Reactivity and Stability of Glucosinolates and Their Breakdown Products in Foods
journal, August 2014

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

Liquid electrolyte lithium/sulfur battery: Fundamental chemistry, problems, and solutions
journal, June 2013

Applications of Synthetic Organic Tetrasulfides as H ₂ S Donors
journal, April 2017

Rechargeable Lithium–Sulfur Batteries
journal, July 2014

Polysulfide Chemistry in Sodium-Sulfur Batteries and Related Systems- A Computational Study by G3X(MP2) and PCM Calculations
journal, January 2013

Oxidative Folding of Proteins
journal, November 2000

Hydrogen sulfide mediates the vasoactivity of garlic
journal, October 2007

Rings and chains in sulfur cluster anions S ⁻ to S ₉ ⁻ : Theory (simulated annealing) and experiment (photoelectron detachment)
journal, April 1995

Multiply Charged Anions in the Gas Phase
journal, January 2002

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

Disulfide- and Multisulfide-Containing Metabolites from Marine Organisms
journal, December 2011

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983

Development of the First Generation of Disulfide-Based Subtype-Selective and Potent Covalent Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors
journal, February 2017

A density functional study for the isomers of anionic sulfur clusters S− (n=3–20)
journal, December 2001

Investigation of Free Singly and Doubly Charged Alkali Metal Sulfate Ion Pairs: M ⁺ (SO ₄ ^2- ) and [M ⁺ (SO ₄ ^2- )] ₂ (M = Na, K)
journal, May 1999

PEGylation of native disulfide bonds in proteins
journal, December 2006