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Title: Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

Abstract

In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D4h-symmetric, 1,2,3,4-cyclobutanetetraone (C4O4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π(1A1g) state, the singlet 10π(1A1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π(1A1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π(1B2u) and 9π(3B2u), respectively, originating from single occupancy of the HOMO and LUMO. Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π(3B2u) < 8π(1A1g) < 9π(1B2u) < 10π(1A1g) and that the 8π(1A1g) - 9π(3B2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state orderingmore » and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.« less

Authors:
 [1];  [1];  [1];  [2];  [3]
  1. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
  2. Univ. of North Texas, Denton, TX (United States). Dept. of Chemistry. Center for Advanced Scientific Computing and Modeling
  3. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry. Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Michigan State Univ., East Lansing, MI (United States); Univ. of North Texas, Denton, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Robert A. Welch Foundation (United States)
OSTI Identifier:
1287703
Grant/Contract Number:  
FG02-01ER15228; CHE-0910527; B0027
Resource Type:
Accepted Manuscript
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Volume: 114; Journal Issue: 5; Journal ID: ISSN 0026-8976
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 1,2,3,4-cyclobutanetetraone; coupled-cluster theory; multi-reference configuration interaction; singlet–triplet gap; electronic excitations

Citation Formats

Hansen, Jared A., Bauman, Nicholas P., Shen, Jun, Borden, Weston Thatcher, and Piecuch, Piotr. Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone. United States: N. p., 2015. Web. doi:10.1080/00268976.2015.1112926.
Hansen, Jared A., Bauman, Nicholas P., Shen, Jun, Borden, Weston Thatcher, & Piecuch, Piotr. Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone. United States. https://doi.org/10.1080/00268976.2015.1112926
Hansen, Jared A., Bauman, Nicholas P., Shen, Jun, Borden, Weston Thatcher, and Piecuch, Piotr. Wed . "Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone". United States. https://doi.org/10.1080/00268976.2015.1112926. https://www.osti.gov/servlets/purl/1287703.
@article{osti_1287703,
title = {Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone},
author = {Hansen, Jared A. and Bauman, Nicholas P. and Shen, Jun and Borden, Weston Thatcher and Piecuch, Piotr},
abstractNote = {In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D4h-symmetric, 1,2,3,4-cyclobutanetetraone (C4O4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π(1A1g) state, the singlet 10π(1A1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π(1A1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π(1B2u) and 9π(3B2u), respectively, originating from single occupancy of the HOMO and LUMO. Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π(3B2u) < 8π(1A1g) < 9π(1B2u) < 10π(1A1g) and that the 8π(1A1g) - 9π(3B2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.},
doi = {10.1080/00268976.2015.1112926},
journal = {Molecular Physics},
number = 5,
volume = 114,
place = {United States},
year = {2015},
month = {12}
}

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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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Conical intersections and double excitations in time-dependent density functional theory
journal, March 2006

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Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)
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book, January 2005


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Works referencing / citing this record:

Global Isomeric Survey of Elusive Cyclopropanetrione: Unknown but Viable Isomers
journal, April 2019