A systematic ab initio investigation of the open and ring structures of ozone

Thomas Müller; Sotiris S. Xantheas; Holger Dachsel; Robert J. Harrison; Jaroslaw Nieplocha; Ron Shepard; Gary S. Kedziora; Hans Lischka

doi:10.1016/S0009-2614(98)00798-2

A systematic ab initio investigation of the open and ring structures of ozone

Thomas Müller
, Sotiris S. Xantheas
, Holger Dachsel
, Robert J. Harrison
, Jaroslaw Nieplocha
, Ron Shepard
, Gary S. Kedziora
, Hans Lischka

Applied Mathematics and Statistics

Inst. Theor. Chem. Strahlenchemie U.
Pacific Northwest National Laboratory
Argonne National Laboratory

Research output: Contribution to journal › Article › peer-review

58 Scopus citations

Abstract

The energy difference between the open and the ring isomer of ozone as well as the dissociation energy (O₃(X̃, ¹A₁) → O₂(X, ³Σ^- _g)+O(³P)) have been determined at the CCSD(T), MR-CISD and MR-AQCC levels of theory. Using correlation consistent basis sets up to quintuple-zeta quality, the estimated complete basis set limits for CCSD(T) and MR-AQCC lie within 1 kcal/mol of the experimental value of 26.1±0.4 kcal/mol and place the ring isomer by 4.8 and 5.3 kcal/mol, respectively, above the dissociation limit. Zero-point vibrational corrections increase the latter two values by 1.4 kcal/mol.

Original language	English
Pages (from-to)	72-80
Number of pages	9
Journal	Chemical Physics Letters
Volume	293
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(98)00798-2
State	Published - Aug 21 1998

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title = "A systematic ab initio investigation of the open and ring structures of ozone",

abstract = "The energy difference between the open and the ring isomer of ozone as well as the dissociation energy (O3({\~X}, 1A1) → O2(X, 3Σ- g)+O(3P)) have been determined at the CCSD(T), MR-CISD and MR-AQCC levels of theory. Using correlation consistent basis sets up to quintuple-zeta quality, the estimated complete basis set limits for CCSD(T) and MR-AQCC lie within 1 kcal/mol of the experimental value of 26.1±0.4 kcal/mol and place the ring isomer by 4.8 and 5.3 kcal/mol, respectively, above the dissociation limit. Zero-point vibrational corrections increase the latter two values by 1.4 kcal/mol.",

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T1 - A systematic ab initio investigation of the open and ring structures of ozone

AU - Müller, Thomas

AU - Xantheas, Sotiris S.

AU - Dachsel, Holger

AU - Harrison, Robert J.

AU - Nieplocha, Jaroslaw

AU - Shepard, Ron

AU - Kedziora, Gary S.

AU - Lischka, Hans

PY - 1998/8/21

Y1 - 1998/8/21

N2 - The energy difference between the open and the ring isomer of ozone as well as the dissociation energy (O3(X̃, 1A1) → O2(X, 3Σ- g)+O(3P)) have been determined at the CCSD(T), MR-CISD and MR-AQCC levels of theory. Using correlation consistent basis sets up to quintuple-zeta quality, the estimated complete basis set limits for CCSD(T) and MR-AQCC lie within 1 kcal/mol of the experimental value of 26.1±0.4 kcal/mol and place the ring isomer by 4.8 and 5.3 kcal/mol, respectively, above the dissociation limit. Zero-point vibrational corrections increase the latter two values by 1.4 kcal/mol.

AB - The energy difference between the open and the ring isomer of ozone as well as the dissociation energy (O3(X̃, 1A1) → O2(X, 3Σ- g)+O(3P)) have been determined at the CCSD(T), MR-CISD and MR-AQCC levels of theory. Using correlation consistent basis sets up to quintuple-zeta quality, the estimated complete basis set limits for CCSD(T) and MR-AQCC lie within 1 kcal/mol of the experimental value of 26.1±0.4 kcal/mol and place the ring isomer by 4.8 and 5.3 kcal/mol, respectively, above the dissociation limit. Zero-point vibrational corrections increase the latter two values by 1.4 kcal/mol.

UR - https://www.scopus.com/pages/publications/0040094012

U2 - 10.1016/S0009-2614(98)00798-2

DO - 10.1016/S0009-2614(98)00798-2

M3 - Article

AN - SCOPUS:0040094012

SN - 0009-2614

VL - 293

SP - 72

EP - 80

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

A systematic ab initio investigation of the open and ring structures of ozone

Abstract

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