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Title: Highly-excited state properties of cumulenone chlorides in the vacuum-ultraviolet

Abstract

A detailed understanding of VUV-driven photochemistry in complex organic molecules is challenging. This quantum chemical analysis reports the electronic properties and ionization energies up to the VUV range (6–11 eV) of the chlorinated cumulenones.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2]
  1. Department of Chemistry, University of Colorado Boulder, Boulder, USA
  2. Department of Chemistry & Biochemistry, University of Mississippi, University, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1630164
Grant/Contract Number:  
DE - SC0012628
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: 21; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Nguyen, Quynh L. D., Peters, William K., and Fortenberry, Ryan C. Highly-excited state properties of cumulenone chlorides in the vacuum-ultraviolet. United Kingdom: N. p., 2020. Web. doi:10.1039/D0CP01835J.
Nguyen, Quynh L. D., Peters, William K., & Fortenberry, Ryan C. Highly-excited state properties of cumulenone chlorides in the vacuum-ultraviolet. United Kingdom. doi:https://doi.org/10.1039/D0CP01835J
Nguyen, Quynh L. D., Peters, William K., and Fortenberry, Ryan C. Thu . "Highly-excited state properties of cumulenone chlorides in the vacuum-ultraviolet". United Kingdom. doi:https://doi.org/10.1039/D0CP01835J.
@article{osti_1630164,
title = {Highly-excited state properties of cumulenone chlorides in the vacuum-ultraviolet},
author = {Nguyen, Quynh L. D. and Peters, William K. and Fortenberry, Ryan C.},
abstractNote = {A detailed understanding of VUV-driven photochemistry in complex organic molecules is challenging. This quantum chemical analysis reports the electronic properties and ionization energies up to the VUV range (6–11 eV) of the chlorinated cumulenones.},
doi = {10.1039/D0CP01835J},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 21,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {6}
}

Journal Article:
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Works referenced in this record:

New experimental study and theoretical model of the extreme UV absorption spectrum of CO isotopologs
journal, January 2012


Ab initio studies of dissociation pathways on the ground- and excited-state potential energy surfaces for formyl chloride (HClCO)
journal, January 2001

  • Fang, Wei-Hai; Liu, Ruo-Zhuang
  • The Journal of Chemical Physics, Vol. 115, Issue 22
  • DOI: 10.1063/1.1416174

Molecular applications of open-shell coupled cluster theory for energy difference calculations: ionization and auger spectra of F2
journal, April 1986


The Photochemical Reaction between Chlorine and Formaldehyde. The Preparation of Formyl Chloride
journal, December 1934

  • Krauskopf, K. B.; Rollefson, G. K.
  • Journal of the American Chemical Society, Vol. 56, Issue 12
  • DOI: 10.1021/ja01327a006

Ionization potentials of some molecules
journal, October 1962

  • Watanabe, K.; Nakayama, Toshio; Mottl, Joseph
  • Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 2, Issue 4
  • DOI: 10.1016/0022-4073(62)90023-7

Formyl chloride: UV absorption cross sections and rate constants for the reactions with chlorine atom and hydroxyl radical
journal, July 1990

  • Libuda, H. G.; Zabel, F.; Fink, E. H.
  • The Journal of Physical Chemistry, Vol. 94, Issue 15
  • DOI: 10.1021/j100378a047

Kinetics and Mechanisms of the Self-Reactions of CCl 3 O 2 and CHCl 2 O 2 Radicals and Their Reactions with HO 2
journal, January 1996

  • Catoire, Valéry; Lesclaux, Robert; Schneider, William F.
  • The Journal of Physical Chemistry, Vol. 100, Issue 34
  • DOI: 10.1021/jp960572z

HERSCHEL /HIFI DISCOVERY OF HCL + IN THE INTERSTELLAR MEDIUM
journal, May 2012


On the initiation of chemical reactions by electronic excitations in molecular solids
journal, March 2003


Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
journal, November 1994

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.468022

Ab initio MRD-CI study of excited states of formyl chloride HClCO and photofragmentation along Cl–C cleavage
journal, January 2008


Reaction of ketenes with atomic oxygen
journal, April 1983

  • Washida, Nobuaki; Hatakeyama, Shiro; Takagi, Hiroo
  • The Journal of Chemical Physics, Vol. 78, Issue 7
  • DOI: 10.1063/1.445346

Detection of Perchlorate and the Soluble Chemistry of Martian Soil at the Phoenix Lander Site
journal, July 2009


Multiply-charged ions and interstellar chemistry
journal, January 2011

  • Böhme, Diethard Kurt
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 41
  • DOI: 10.1039/c1cp21814j

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Gas Phase Chemistry of Cool Exoplanet Atmospheres: Insight from Laboratory Simulations
journal, November 2018


Microwave Detection of Interstellar Formaldehyde
journal, March 1969


Generation of butatrienone (vinylideneketene) by flash vacuum pyrolysis and measurement of its microwave spectrum
journal, August 1979

  • Brown, Ronald D.; Brown, Roger F. C.; Eastwood, Frank W.
  • Journal of the American Chemical Society, Vol. 101, Issue 16
  • DOI: 10.1021/ja00510a045

Kinetics of the reactions of the formyl radical with oxygen, nitrogen dioxide, chlorine, and bromine
journal, February 1988

  • Timonen, Raimo S.; Ratajczak, Emil; Gutman, David
  • The Journal of Physical Chemistry, Vol. 92, Issue 3
  • DOI: 10.1021/j100314a017

Symmetry breaking and spectral considerations of the surprisingly floppy c -C 3 H radical and the related dipole-bound excited state of c -C 3 H
journal, June 2017

  • Bassett, Matthew K.; Fortenberry, Ryan C.
  • The Journal of Chemical Physics, Vol. 146, Issue 22
  • DOI: 10.1063/1.4985095

The structure of the HCCCO radical. Rotational spectra and hyperfine structure of monosubstituted isotopomers
journal, July 1994

  • Cooksy, A. L.; Watson, J. K. G.; Gottlieb, C. A.
  • The Journal of Chemical Physics, Vol. 101, Issue 1
  • DOI: 10.1063/1.468493

Protostellar and cometary detections of organohalogens
journal, October 2017


Accurate Coulomb-fitting basis sets for H to Rn
journal, January 2006

  • Weigend, Florian
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 9
  • DOI: 10.1039/b515623h

Explaining the unexpected structure of propadienone
journal, January 1984


Ultraviolet spectra and excited states of formaldehyde
journal, February 1975


Herschel /HIFI discovery of interstellar chloronium (H 2 Cl + )
journal, October 2010


Mars Science Laboratory Mission and Science Investigation
journal, July 2012

  • Grotzinger, John P.; Crisp, Joy; Vasavada, Ashwin R.
  • Space Science Reviews, Vol. 170, Issue 1-4
  • DOI: 10.1007/s11214-012-9892-2

A coupled-channel model of the Π3u states of N2: Structure and interactions of the 3sσgF3 Π3u and 3pπuG3 Π3u Rydberg states
journal, October 2008

  • Lewis, B. R.; Heays, A. N.; Gibson, S. T.
  • The Journal of Chemical Physics, Vol. 129, Issue 16
  • DOI: 10.1063/1.2990656

Interactions of the 3pπucΠu1(v=2) Rydberg-complex member in isotopic N2
journal, April 2008

  • Vieitez, M. O.; Ivanov, T. I.; de Lange, C. A.
  • The Journal of Chemical Physics, Vol. 128, Issue 13
  • DOI: 10.1063/1.2883955

INVESTIGATING THE MINIMUM ENERGY PRINCIPLE IN SEARCHES FOR NEW MOLECULAR SPECIES—THE CASE OF H 2 C 3 O ISOMERS
journal, January 2015

  • Loomis, Ryan A.; McGuire, Brett A.; Shingledecker, Christopher
  • The Astrophysical Journal, Vol. 799, Issue 1
  • DOI: 10.1088/0004-637X/799/1/34

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

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

Are cumulenones kinked? A systematic high-level ab initio study of H 2 CCCO, H 2 CCCCO and H 2 CCCCCO
journal, December 2000


[ITAL]Infrared Space Observatory's[/ITAL] Discovery of C[TINF]4[/TINF]H[TINF]2[/TINF], C[TINF]6[/TINF]H[TINF]2[/TINF], and Benzene in CRL 618
journal, January 2001

  • Cernicharo, José; Heras, Ana M.; Tielens, A. G. G. M.
  • The Astrophysical Journal, Vol. 546, Issue 2
  • DOI: 10.1086/318871

A reinterpretation of the electronic spectrum of pyrrole: A quantum dynamics study
journal, January 2014

  • Neville, S. P.; Worth, G. A.
  • The Journal of Chemical Physics, Vol. 140, Issue 3
  • DOI: 10.1063/1.4861223

Involvement of a low-lying Rydberg state in the ultrafast relaxation dynamics of ethylene
journal, January 2016

  • Champenois, Elio G.; Shivaram, Niranjan H.; Wright, Travis W.
  • The Journal of Chemical Physics, Vol. 144, Issue 1
  • DOI: 10.1063/1.4939220

Atmospheric oxidation of chlorinated ethylenes
journal, January 1976

  • Gay, Bruce W.; Hanst, Philip L.; Bufalini, Joseph J.
  • Environmental Science & Technology, Vol. 10, Issue 1
  • DOI: 10.1021/es60112a005

Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling
journal, November 2017

  • Peters, William K.; Couch, David E.; Mignolet, Benoit
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 52
  • DOI: 10.1073/pnas.1712566114

Role of Rydberg States in the Photochemical Dynamics of Ethylene
journal, December 2011

  • Mori, Toshifumi; Glover, William J.; Schuurman, Michael S.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 11
  • DOI: 10.1021/jp2097185

HERSCHEL OBSERVATIONS OF INTERSTELLAR CHLORONIUM
journal, March 2012

  • Neufeld, David A.; Roueff, Evelyne; Snell, Ronald L.
  • The Astrophysical Journal, Vol. 748, Issue 1
  • DOI: 10.1088/0004-637X/748/1/37

Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies
journal, April 2009

  • Reisler, Hanna; Krylov, Anna I.
  • International Reviews in Physical Chemistry, Vol. 28, Issue 2
  • DOI: 10.1080/01442350902989170

On the possibility of electronically excited states in stable amine anions: Dicyanoamine, cyanoethynylamine, and diethynylamine
journal, June 2020


Dynamics in higher lying excited states: Valence to Rydberg transitions in the relaxation paths of pyrrole and methylated derivatives
journal, April 2017

  • Geng, Ting; Schalk, Oliver; Neville, Simon P.
  • The Journal of Chemical Physics, Vol. 146, Issue 14
  • DOI: 10.1063/1.4979681

Search for Organic and Volatile Inorganic Compounds in Two Surface Samples from the Chryse Planitia Region of Mars
journal, October 1976


Theoretical prediction of new dipole-bound singlet states for anions of interstellar interest
journal, April 2011

  • Fortenberry, Ryan C.; Crawford, T. Daniel
  • The Journal of Chemical Physics, Vol. 134, Issue 15
  • DOI: 10.1063/1.3576053

Vuv photolysis of hydrazoic acid: Absorption and fluorescence excitation spectra
journal, August 1998

  • Schönnenbeck, G.; Biehl, H.; Stuhl, F.
  • The Journal of Chemical Physics, Vol. 109, Issue 6
  • DOI: 10.1063/1.476789

Microwave spectrum of formyl chloride
journal, June 1976

  • Takeo, Harutoshi; Matsumura, Chi
  • The Journal of Chemical Physics, Vol. 64, Issue 11
  • DOI: 10.1063/1.432083

Direct ab Initio Dynamics Study of the Reaction of the Hydrogen Atom with Formyl Chloride
journal, December 2003

  • Li, Qian Shu; Luo, Qiong
  • The Journal of Physical Chemistry A, Vol. 107, Issue 48
  • DOI: 10.1021/jp0360568

Additional diffuse functions in basis sets for dipole-bound excited states of anions
journal, April 2015


A new interstellar polyatomic molecule - Detection of propynal in the cold cloud TMC-1
journal, December 1988

  • Irvine, W. M.; Brown, R. D.; Cragg, D. M.
  • The Astrophysical Journal, Vol. 335
  • DOI: 10.1086/185346

Low-Lying Rydberg States of HCl
journal, April 2008

  • Pitarch-Ruiz, J.; Sánchez de Merás, A.; Sánchez-Marín, J.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 14
  • DOI: 10.1021/jp711905c

The microwave spectrum of an unstable molecule: Chloroketene ClHCCO
journal, November 1983

  • Gerry, M. C. L.; Lewis‐Bevan, W.; Westwood, N. P. C.
  • The Journal of Chemical Physics, Vol. 79, Issue 10
  • DOI: 10.1063/1.445606

Vacuum ultraviolet absorption spectra of the chloromethanes
journal, April 1973

  • Russell, B. R.; Edwards, L. O.; Raymonda, J. W.
  • Journal of the American Chemical Society, Vol. 95, Issue 7
  • DOI: 10.1021/ja00788a008

The structure of propadienone (CH2CCO)
journal, September 1982


Singlet Excited States of Silicon-Containing Anions Relevant to Interstellar Chemistry
journal, July 2011

  • Fortenberry, Ryan C.; Crawford, T. Daniel
  • The Journal of Physical Chemistry A, Vol. 115, Issue 28
  • DOI: 10.1021/jp204844j

The photoelectron spectrum of formyl chloride
journal, November 1977


The chemistry in circumstellar envelopes of evolved stars: Following the origin of the elements to the origin of life
journal, August 2006


Equation of motion coupled cluster method for electron attachment
journal, March 1995

  • Nooijen, Marcel; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 102, Issue 9
  • DOI: 10.1063/1.468592

Atmospheric chemistry of CH3Cl: mechanistic study of the reaction of CH2ClO2 radicals with HO2
journal, March 1996

  • Wallington, Timothy J.; Hurley, Michael D.; Schneider, William F.
  • Chemical Physics Letters, Vol. 251, Issue 3-4
  • DOI: 10.1016/0009-2614(96)00080-2

FTIR studies of the kinetics and mechanism for the reaction of Cl atom with formaldehyde
journal, August 1978


The Rydberg spectroscopy of methyl chloride
journal, October 1979


Note on an Approximation Treatment for Many-Electron Systems
journal, October 1934


Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
journal, June 2001

  • Dunning, Thom H.; Peterson, Kirk A.; Wilson, Angela K.
  • The Journal of Chemical Physics, Vol. 114, Issue 21
  • DOI: 10.1063/1.1367373

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

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

Microwave spectrum and unusual geometry of propadienone (methylene ketene)
journal, September 1981

  • Brown, Ronald D.; Godfrey, Peter D.; Champion, Robert
  • Journal of the American Chemical Society, Vol. 103, Issue 19
  • DOI: 10.1021/ja00409a016

Theoretical Rovibronic Treatment of the X̃ 2 Σ + and à 2 Π States of C 2 H and the X̃ 1 Σ + State of C 2 H from Quartic Force Fields
journal, June 2015

  • Morgan, W. James; Fortenberry, Ryan C.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 27
  • DOI: 10.1021/acs.jpca.5b03489

A new interstellar molecule: triearbon monoxide
journal, July 1984

  • Matthews, Henry E.; Irvine, William M.; Friberg, Per
  • Nature, Vol. 310, Issue 5973
  • DOI: 10.1038/310125a0

VMD: Visual molecular dynamics
journal, February 1996


The MACC reanalysis: an 8 yr data set of atmospheric composition
journal, January 2013

  • Inness, A.; Baier, F.; Benedetti, A.
  • Atmospheric Chemistry and Physics, Vol. 13, Issue 8
  • DOI: 10.5194/acp-13-4073-2013