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Title: tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies

Abstract

The lowest adiabatic electronic transition origin and fundamental vibrational frequencies are computed, with high accuracy, for the tert -butyl peroxy radical.

Authors:
 [1];  [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Chemistry, University of Georgia, Athens, USA
  2. Department of Chemistry, University of Georgia, Athens, USA, Center for Computational Quantum Chemistry
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1509931
Grant/Contract Number:  
SC0018412
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: 21 Journal Issue: 19; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Franke, Peter R., Moore, Kevin B., Schaefer, Henry F., and Douberly, Gary E. tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP01476D.
Franke, Peter R., Moore, Kevin B., Schaefer, Henry F., & Douberly, Gary E. tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies. United Kingdom. doi:10.1039/C9CP01476D.
Franke, Peter R., Moore, Kevin B., Schaefer, Henry F., and Douberly, Gary E. Wed . "tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies". United Kingdom. doi:10.1039/C9CP01476D.
@article{osti_1509931,
title = {tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies},
author = {Franke, Peter R. and Moore, Kevin B. and Schaefer, Henry F. and Douberly, Gary E.},
abstractNote = {The lowest adiabatic electronic transition origin and fundamental vibrational frequencies are computed, with high accuracy, for the tert -butyl peroxy radical.},
doi = {10.1039/C9CP01476D},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 19,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9CP01476D

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Works referenced in this record:

Application of a Gaussian Distribution Function To Describe Molecular UV−Visible Absorption Continua. 2. The UV Spectra of RO 2 Radicals
journal, April 1997

  • Marić, D.; Crowley, J. N.; Burrows, J. P.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 14
  • DOI: 10.1021/jp961715k

Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T)
journal, November 1992


Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory
journal, January 2017

  • Launder, Andrew M.; Turney, Justin M.; Agarwal, Jay
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 24
  • DOI: 10.1039/C7CP02795H

Near-IR Cavity Ringdown Spectroscopy and Kinetics of the Isomers and Conformers of the Butyl Peroxy Radical
journal, December 2005

  • Glover, Brent G.; Miller, Terry A.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 49
  • DOI: 10.1021/jp054838q

Calculated stretching overtone levels and Darling–Dennison resonances in water: a triumph of simple theoretical approaches
journal, October 2007

  • Matthews, Devin A.; Vázquez, Juana; Stanton, John F.
  • Molecular Physics, Vol. 105, Issue 19-22
  • DOI: 10.1080/00268970701618424

Investigating the ground-state rotamers of n-propylperoxy radical
journal, November 2016

  • Hoobler, Preston R.; Turney, Justin M.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 145, Issue 17
  • DOI: 10.1063/1.4966264

Infrared absorption spectrum of t-butylperoxy radicals in the gas phase
journal, November 1975


Negative-Ion Photoelectron Spectroscopy, Gas-Phase Acidity, and Thermochemistry of the Peroxyl Radicals CH 3 OO and CH 3 CH 2 OO
journal, October 2001

  • Blanksby, Stephen J.; Ramond, Tanya M.; Davico, Gustavo E.
  • Journal of the American Chemical Society, Vol. 123, Issue 39
  • DOI: 10.1021/ja010942j

Coupled cluster theory for high spin, open shell reference wave functions
journal, October 1993

  • Knowles, Peter J.; Hampel, Claudia; Werner, Hans‐Joachim
  • The Journal of Chemical Physics, Vol. 99, Issue 7
  • DOI: 10.1063/1.465990

In pursuit of the ab initio limit for conformational energy prototypes
journal, June 1998

  • Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 108, Issue 23
  • DOI: 10.1063/1.476449

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
journal, May 1994

  • Peterson, Kirk A.; Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 100, Issue 10
  • DOI: 10.1063/1.466884

Ab initio total atomization energies of small molecules — towards the basis set limit
journal, September 1996


Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory
journal, July 2015


The cis- and trans-formylperoxy radical: fundamental vibrational frequencies and relative energies of the X̃ 2 A′′ and à 2 A′ states
journal, January 2015

  • Elliott, Sarah N.; Turney, Justin M.; Schaefer, Henry F.
  • RSC Advances, Vol. 5, Issue 130
  • DOI: 10.1039/C5RA22177C

Organic peroxy radicals: Kinetics, spectroscopy and tropospheric chemistry
journal, July 1992

  • Lightfoot, P. D.; Cox, R. A.; Crowley, J. N.
  • Atmospheric Environment. Part A. General Topics, Vol. 26, Issue 10
  • DOI: 10.1016/0960-1686(92)90423-I

Detection and characterization of alkyl peroxy radicals using cavity ringdown spectroscopy
journal, June 2000

  • Pushkarsky, Michael B.; Zalyubovsky, Sergey J.; Miller, Terry A.
  • The Journal of Chemical Physics, Vol. 112, Issue 24
  • DOI: 10.1063/1.481705

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

UV absorption cross sections and reaction kinetics and mechanisms for peroxy radicals in the gas phase
journal, June 1992

  • Wallington, T. J.; Dagaut, P.; Kurylo, M. J.
  • Chemical Reviews, Vol. 92, Issue 4
  • DOI: 10.1021/cr00012a008

The highly anharmonic BH5 potential energy surface characterized in the ab initio limit
journal, March 2005

  • Schuurman, Michael S.; Allen, Wesley D.; von Ragué Schleyer, Paul
  • The Journal of Chemical Physics, Vol. 122, Issue 10
  • DOI: 10.1063/1.1853377

Anatomy of relativistic energy corrections in light molecular systems
journal, November 2001


Intricate Internal Rotation Surface and Fundamental Infrared Transitions of the n -Propyl Radical
journal, July 2014

  • Li, Chenyang; Agarwal, Jay; Wu, Chia-Hua
  • The Journal of Physical Chemistry B, Vol. 119, Issue 3
  • DOI: 10.1021/jp504764t

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
journal, December 2005


Investigation of Ethyl Peroxy Radical Conformers via Cavity Ringdown Spectroscopy of the Ã-X̃ Electronic Transition
journal, February 2007

  • Rupper, Patrick; Sharp, Erin N.; Tarczay, György
  • The Journal of Physical Chemistry A, Vol. 111, Issue 5
  • DOI: 10.1021/jp066464m

A second order multiconfiguration SCF procedure with optimum convergence
journal, June 1985

  • Werner, Hans‐Joachim; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 82, Issue 11
  • DOI: 10.1063/1.448627

Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state
journal, February 2015

  • Copan, Andreas V.; Wiens, Avery E.; Nowara, Ewa M.
  • The Journal of Chemical Physics, Vol. 142, Issue 5
  • DOI: 10.1063/1.4906490

Photoelectron spectroscopy, gas phase acidity, and thermochemistry of tert -butyl hydroperoxide: Mechanisms for the rearrangement of peroxyl radicals
journal, December 1998

  • Clifford, Eileen P.; Wenthold, Paul G.; Gareyev, Roustam
  • The Journal of Chemical Physics, Vol. 109, Issue 23
  • DOI: 10.1063/1.477725

Hartree–Fock orbital instability envelopes in highly correlated single-reference wave functions
journal, December 1997

  • Crawford, T. Daniel; Stanton, John F.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 107, Issue 24
  • DOI: 10.1063/1.474178

Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O
journal, February 1999

  • Breidung, Jürgen; Thiel, Walter; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 110, Issue 8
  • DOI: 10.1063/1.478258

Observation of the Ã−X̃ Electronic Transition of the Isomers and Conformers of Pentyl Peroxy Radical Using Cavity Ringdown Spectroscopy
journal, February 2008

  • Sharp, Erin N.; Rupper, Patrick; Miller, Terry A.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 7
  • DOI: 10.1021/jp077521u

The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects
journal, April 1986

  • Handy, Nicholas C.; Yamaguchi, Yukio; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 84, Issue 8
  • DOI: 10.1063/1.450020

Anharmonic vibrational properties by a fully automated second-order perturbative approach
journal, January 2005

  • Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 122, Issue 1
  • DOI: 10.1063/1.1824881

Alkylperoxy and alkyl radicals. 5. IR spectra and UV photolysis of tert-butylperoxy radicals in argon plus oxygen matrixes
journal, November 1987

  • Chettur, G.; Snelson, A.
  • The Journal of Physical Chemistry, Vol. 91, Issue 23
  • DOI: 10.1021/j100307a012

Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2)
journal, May 2003

  • Gonzales, Jason M.; Pak, Chaeho; Cox, R. Sidney
  • Chemistry - A European Journal, Vol. 9, Issue 10
  • DOI: 10.1002/chem.200204408

The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work
journal, January 2005

  • Schwenke, David W.
  • The Journal of Chemical Physics, Vol. 122, Issue 1
  • DOI: 10.1063/1.1824880

Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99 , 5219 (1993)]
journal, February 2000

  • Knowles, Peter J.; Hampel, Claudia; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 112, Issue 6
  • DOI: 10.1063/1.480886

The <mml:math altimg="si34.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>A</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="true">∼</mml:mo></mml:mrow></mml:mover></mml:mrow></mml:math>–<mml:math altimg="si35.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>X</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="true">∼</mml:mo></mml:mrow></mml:mover></mml:mrow></mml:math> electronic absorption of cyclopentadienyl peroxy radical (c-C5H5OO): A cavity ringdown spectroscopic and computational study
journal, October 2011


Alkyl Peroxy Radical Kinetics Measured Using Near-infrared CW−Cavity Ring-down Spectroscopy
journal, September 2002

  • Atkinson, Dean B.; Spillman, Jennifer L.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 38
  • DOI: 10.1021/jp0257597

Electronic absorption spectra of organic peroxyl radicals in the near infrared
journal, January 1976

  • Hunziker, H. E.
  • The Journal of Chemical Physics, Vol. 64, Issue 8
  • DOI: 10.1063/1.432606

Application of systematic sequences of wave functions to the water dimer
journal, April 1992

  • Feller, David
  • The Journal of Chemical Physics, Vol. 96, Issue 8
  • DOI: 10.1063/1.462652

Slow photoelectron velocity-map imaging of cold tert -butyl peroxide
journal, July 2017

  • DeVine, Jessalyn A.; Weichman, Marissa L.; Babin, Mark C.
  • The Journal of Chemical Physics, Vol. 147, Issue 1
  • DOI: 10.1063/1.4979951

The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

  • Hariharan, P. C.; Pople, J. A.
  • Theoretica Chimica Acta, Vol. 28, Issue 3
  • DOI: 10.1007/BF00533485

The heat of formation of NCO
journal, September 1993

  • East, Allan L. L.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466062

Infrared laser spectroscopy of the n -propyl and i -propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region
journal, December 2016

  • Franke, Peter R.; Tabor, Daniel P.; Moradi, Christopher P.
  • The Journal of Chemical Physics, Vol. 145, Issue 22
  • DOI: 10.1063/1.4971239

Ground and lower excited states of methylperoxy radical, CH3O2: a computational investigation
journal, March 1990

  • Jafri, Jawed A.; Phillips, Donald H.
  • Journal of the American Chemical Society, Vol. 112, Issue 7
  • DOI: 10.1021/ja00163a017

Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 103, Issue 11
  • DOI: 10.1063/1.470645

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms
journal, April 1987

  • Almlöf, Jan; Taylor, Peter R.
  • The Journal of Chemical Physics, Vol. 86, Issue 7
  • DOI: 10.1063/1.451917

Ethyl + O 2 in Helium Nanodroplets: Infrared Spectroscopy of the Ethylperoxy Radical
journal, March 2019

  • Franke, Peter R.; Brice, Joseph T.; Moradi, Christopher P.
  • The Journal of Physical Chemistry A, Vol. 123, Issue 16
  • DOI: 10.1021/acs.jpca.9b01867

Cavity ringdown spectroscopy of the NIR <mml:math altimg="si112.gif" display="inline" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>A</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="true">∼</mml:mo></mml:mrow></mml:mover><mml:mo>-</mml:mo><mml:mover accent="true"><mml:mrow><mml:mi>X</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="true">∼</mml:mo></mml:mrow></mml:mover></mml:mrow></mml:math> electronic transition of allyl peroxy radical (H2CCH–CH2OO·)
journal, May 2010


The methylsulfinyl radical CH 3 SO examined
journal, January 2016

  • Estep, Marissa L.; Schaefer III, Henry F.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 32
  • DOI: 10.1039/C6CP04505G

Infrared Laser Spectroscopy of the CH 3 OO Radical Formed from the Reaction of CH 3 and O 2 within a Helium Nanodroplet
journal, May 2012

  • Morrison, Alexander M.; Agarwal, Jay; Schaefer, Henry F.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 22
  • DOI: 10.1021/jp3026368

Analytical energy gradients for multiconfiguration self‐consistent field wave functions with frozen core orbitals
journal, May 1991

  • Busch, Thilo; Esposti, Alessandra Degli; Werner, Hans‐Joachim
  • The Journal of Chemical Physics, Vol. 94, Issue 10
  • DOI: 10.1063/1.460247

Effect of methyl rotation on the electronic spectrum of the methyl peroxy radical
journal, July 2007

  • Just, Gabriel M. P.; McCoy, Anne B.; Miller, Terry A.
  • The Journal of Chemical Physics, Vol. 127, Issue 4
  • DOI: 10.1063/1.2747613

Rovibronic bands of the Ã←X̃ transition of CH3OO and CD3OO detected with cavity ringdown absorption near 1.2–1.4μm
journal, July 2007

  • Chung, Chao-Yu; Cheng, Chi-Wen; Lee, Yuan-Pern
  • The Journal of Chemical Physics, Vol. 127, Issue 4
  • DOI: 10.1063/1.2747616

The structure and spectra of organic peroxy radicals
journal, January 2008

  • Sharp, Erin N.; Rupper, Patrick; Miller, Terry A.
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 27
  • DOI: 10.1039/b800954f

The anharmonic force field of ethylene, C 2 H 4 , by means of accurate ab initio calculations
journal, August 1995

  • Martin, Jan M. L.; Lee, Timothy J.; Taylor, Peter R.
  • The Journal of Chemical Physics, Vol. 103, Issue 7
  • DOI: 10.1063/1.469681

The ethyl radical in superfluid helium nanodroplets: Rovibrational spectroscopy and ab initio computations
journal, May 2013

  • Raston, Paul L.; Agarwal, Jay; Turney, Justin M.
  • The Journal of Chemical Physics, Vol. 138, Issue 19
  • DOI: 10.1063/1.4804435

Basis-set convergence of correlated calculations on water
journal, June 1997

  • Helgaker, Trygve; Klopper, Wim; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473863

The adiabatic correction to molecular potential surfaces in the SCF approximation
journal, January 1984


An efficient linear-scaling CCSD(T) method based on local natural orbitals
journal, September 2013

  • Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819401

The fate of the tert-butyl radical in low-temperature autoignition reactions
journal, May 2017

  • Moore, Kevin B.; Turney, Justin M.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 146, Issue 19
  • DOI: 10.1063/1.4983128

The vibrationless Ã←X̃ transition of the jet-cooled deuterated methyl peroxy radical CD3O2 by cavity ringdown spectroscopy
journal, December 2007

  • Wu, Shenghai; Dupré, Patrick; Rupper, Patrick
  • The Journal of Chemical Physics, Vol. 127, Issue 22
  • DOI: 10.1063/1.2802202

Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
journal, June 2004

  • Schuurman, Michael S.; Muir, Steven R.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 120, Issue 24
  • DOI: 10.1063/1.1707013

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527