Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

Abstract

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

Authors:
ORCiD logo [1];  [1];  [1]
+ Show Author Affiliations
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1371759
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 121; Journal Issue: 22; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Harding, Lawrence B., Georgievskii, Yuri, and Klippenstein, Stephen J. Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo. United States: N. p., 2017. Web. doi:10.1021/acs.jpca.7b03082.
Copy to clipboard
Harding, Lawrence B., Georgievskii, Yuri, & Klippenstein, Stephen J. Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo. United States. https://doi.org/10.1021/acs.jpca.7b03082
Copy to clipboard
Harding, Lawrence B., Georgievskii, Yuri, and Klippenstein, Stephen J. Wed . "Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo". United States. https://doi.org/10.1021/acs.jpca.7b03082. https://www.osti.gov/servlets/purl/1371759.
Copy to clipboard
@article{osti_1371759,
title = {Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo},
author = {Harding, Lawrence B. and Georgievskii, Yuri and Klippenstein, Stephen J.},
abstractNote = {Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).},
doi = {10.1021/acs.jpca.7b03082},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 22,
volume = 121,
place = {United States},
year = {Wed May 17 00:00:00 EDT 2017},
month = {Wed May 17 00:00:00 EDT 2017}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpca.7b03082
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 21 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
journal, January 2012

  • Peterson, Kirk A.; Feller, David; Dixon, David A.
  • Theoretical Chemistry Accounts, Vol. 131, Issue 1
  • DOI: 10.1007/s00214-011-1079-5

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule
journal, June 2007

Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?
journal, January 2013

  • Pfeiffer, Florian; Rauhut, Guntram; Feller, David
  • The Journal of Chemical Physics, Vol. 138, Issue 4
  • DOI: 10.1063/1.4777568

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
journal, October 2006

  • Karton, Amir; Rabinovich, Elena; Martin, Jan M. L.
  • The Journal of Chemical Physics, Vol. 125, Issue 14
  • DOI: 10.1063/1.2348881

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

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

A study of the ground electronic state of the isomers of CHNO
journal, February 1993

HEAT: High accuracy extrapolated ab initio thermochemistry
journal, December 2004

  • Tajti, Attila; Szalay, Péter G.; Császár, Attila G.
  • The Journal of Chemical Physics, Vol. 121, Issue 23
  • DOI: 10.1063/1.1811608

Diffusion Monte Carlo approaches for investigating the structure and vibrational spectra of fluxional systems
journal, January 2006

Permutationally invariant potential energy surfaces in high dimensionality
journal, October 2009

  • Braams, Bastiaan J.; Bowman, Joel M.
  • International Reviews in Physical Chemistry, Vol. 28, Issue 4
  • DOI: 10.1080/01442350903234923

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
journal, January 2011

  • Bowman, Joel M.; Czakó, Gábor; Fu, Bina
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 18
  • DOI: 10.1039/c0cp02722g

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

A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
journal, February 1992

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

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

Equation of State Calculations by Fast Computing Machines
journal, June 1953

  • Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N.
  • The Journal of Chemical Physics, Vol. 21, Issue 6
  • DOI: 10.1063/1.1699114

New alternative to the Dunham potential for diatomic molecules
journal, September 1973

  • Simons, Gary; Parr, Robert G.; Finlan, J. Michael
  • The Journal of Chemical Physics, Vol. 59, Issue 6
  • DOI: 10.1063/1.1680464

A random‐walk simulation of the Schrödinger equation: H + 3
journal, August 1975

  • Anderson, James B.
  • The Journal of Chemical Physics, Vol. 63, Issue 4
  • DOI: 10.1063/1.431514

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?
journal, September 2014

  • Kesharwani, Manoj K.; Brauer, Brina; Martin, Jan M. L.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 9
  • DOI: 10.1021/jp508422u

Theoretical studies of the hydrogen peroxide potential surface. 1. An ab initio anharmonic force field
journal, November 1989

  • Harding, Lawrence B.
  • The Journal of Physical Chemistry, Vol. 93, Issue 24
  • DOI: 10.1021/j100361a010

A new ab initio potential energy surface describing acetylene/vinylidene isomerization
journal, January 2003

A scaled ab initio potential energy surface for acetylene and vinylidene
journal, August 2003

Kinetics of the OH + HCNO Reaction
journal, April 2006

  • Feng, Wenhui; Meyer, Justin P.; Hershberger, John F.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 13
  • DOI: 10.1021/jp058305t

Structural and Energetic Characterization of Prebiotic Molecules: The Case Study of Formamide and Its Dimer
journal, February 2016

  • Alessandrini, Silvia; Puzzarini, Cristina
  • The Journal of Physical Chemistry A, Vol. 120, Issue 27
  • DOI: 10.1021/acs.jpca.6b01130

A variational study of nuclear dynamics and structural flexibility of the CH2OH radical
journal, August 2003

  • Marenich, Aleksandr V.; Boggs, James E.
  • The Journal of Chemical Physics, Vol. 119, Issue 6
  • DOI: 10.1063/1.1591730

Structural and thermochemical properties of the hydroxymethyl (CH2OH) radical: A high precision ab initio study
journal, November 2003

  • Marenich, Aleksandr V.; Boggs, James E.
  • The Journal of Chemical Physics, Vol. 119, Issue 19
  • DOI: 10.1063/1.1618736
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Small atomic clusters: quantum chemical research of isomeric composition and physical properties
    journal, October 2019

      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: