Theoretical prediction of the structures and energies of olympicene and its isomers

Journal of Physical Chemistry A

Volumn 117, Issue 39, 2013, Pages 9746-9752

  Valentine, Andrew J S ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED CLUSTER WITH SINGLE AND DOUBLE EXCITATIONS; KINETIC STABILITY; MULTI REFERENCE; POLYAROMATIC HYDROCARBONS; REDUCED-DENSITY MATRIX; STRONG ELECTRON CORRELATIONS; THEORETICAL STUDY; TRANSITION STATE;

ELECTRONIC PROPERTIES; FIELD EFFECT TRANSISTORS; MOLECULES; SEMICONDUCTING ORGANIC COMPOUNDS; SYNTHESIS (CHEMICAL);

ISOMERS;

EID: 84885215472     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp312384b     Document Type: Article

References (48)

1. Mazziotti, D. A. Phys. Rev. Lett. 2008, 101, 253002
2. Mistry, A.; Fox, D. Unpublished.
3. Tielens, A. G. G. M. Interstellar Polycyclic Aromatic Hydrocarbon Molecules Annu. Rev. Astron. Astophys. 2008, 46, 289-337
4. Geerts, Y.; Klärner, G.; Müllen, K. M. Electronic Materials: the Oligomer Approach; Wiley-VCH: Weinheim, 1998.
5. Geim, A. K.; Novoselov, K. The Rise of Graphene S. Nat. Mater. 2007, 6, 183-191
6. Koch, N. Organic Electronic Devices and their Functional Interfaces ChemPhysChem 2007, 8, 1438-1455
7. Hasegawa, T.; Takeya, J. Organic Field-Effect Transistors Using Single Crystals Sci. Technol. Adv. Mater. 2009, 10, 024314
8. Gidofalvi, G.; Mazziotti, D. Active-Space Two-Electron Reduced-Density-Matrix Method: Complete Active-Space Calculations without Diagonalization of the N-Electron Hamiltonian J. Chem. Phys. 2008, 129, 134108
9. Bendikov, M.; Duong, H. M.; Starkey, K.; Houk, K. N.; Carter, E. A.; Wudl, F. Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States J. Am. Chem. Soc. 2004, 126, 7416-7417
10. Hachmann, J.; Dorando, J. J.; Aviles, M.; Chan, G. K. The Radical Character of the Acenes: A Density Matrix Renormalization Group Study J. Chem. Phys. 2007, 127, 134309
11. Pelzer, K.; Greenman, L.; Gidofalvi, G.; Mazziotti, D. A. Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size J. Phys. Chem. A 2011, 115, 5632-5640
12. Cook, J. 4-Benzphenanthrene and Its Quinone J. Chem. Soc. 1931, 2524-2528
13. Mazziotti, D. A. Two-electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics Chem. Rev. 2012, 112, 224-262
14. Hammond, J. R.; Mazziotti, D. A. Variational Reduced-Density-Matrix Calculation of the One-Dimensional Hubbard Model Phys. Rev. A 2006, 73, 062505
15. Schwerdtfeger, C. A.; Mazziotti, D. A. Convex-Set Description of Quantum Phase Transitions in the Transverse Ising Model Using Reduced-Density-Matrix Theory J. Chem. Phys. 2009, 130, 224102
16. Sinitskiy, A.; Greenman, L.; Mazziotti, D. A. Strong Correlation in Hydrogen Chains and Lattices Using the Variational Two-Electron Reduced Density Matrix Method J. Chem. Phys. 2010, 133, 014104
17. Greenman, L.; Mazziotti, D. A. Strong Electron Correlation in the Decomposition Reaction of Dioxetanone with Implications for Firefly Bioluminescence J. Chem. Phys. 2010, 133, 164110
18. Mazziotti, D. A. Parametrization of the Two-Electron Reduced Density Matrix for Its Direct Calculation without the Many-Electron Wave Function Phys. Rev. Lett. 2008, 101, 253002
19. DePrince, A. E., III; Mazziotti, D. A. Parametric Approach to Variational Two-Electron Reduced-Density-Matrix Theory Phys. Rev. A 2007, 76, 042501
20. DePrince, A. E., III; Kamarchik, E.; Mazziotti, D. A. Parametric Two-Electron Reduced-Density-Matrix Method Applied to Computing Molecular Energies and Properties At Nonequilibrium Geometries J. Chem. Phys. 2008, 128, 234103
21. Schwerdtfeger, C. A.; DePrince, A. E., III; Mazziotti, D. A. Testing the Parametric Two-Electron Reduced-Density-Matrix Method with Improved Functionals: Application to the Conversion of Hydrogen Peroxide to Oxywater J. Chem. Phys. 2011, 134, 174102
22. Mazziotti, D. A. Contracted Schrödinger Equation: Determining Quantum Energies and Two-Particle Density Matrices without Wave Functions Phys. Rev. A 1998, 57, 4219-4234
23. Mazziotti, D. A. Parametrization of the Two-Electron Reduced Density Matrix for Its Direct Calculation without the Many-Electron Wave Function: Generalizations and Applications Phys. Rev. A 2010, 81, 062515
24. DePrince, A. E., III; Mazziotti, D. A. Molecular Geometries and Harmonic Frequencies from the Parametric Two-Electron Reduced Density Matrix Method with Application to the HCN-HNC Isomerization J. Phys. Chem. B 2009, 112, 16158-16162
25. DePrince, A. E., III; Mazziotti, D. A. Open-Shell Molecular Electronic States from the Parametric Two-Electron Reduced-Density-Matrix Method J. Chem. Phys. 2009, 130, 164109
26. DePrince, A. E., III; Mazziotti, D. A. Exploiting the Spatial Locality of Electron Correlation within the Parametric Two-Electron Reduced-Density-Matrix Method J. Chem. Phys. 2010, 132, 034110
27. DePrince, A. E., III; Mazziotti, D. A. Isomerization of Nitrosomethane to Formaldoxime: Energies, Geometries, and Frequencies from the Parametric Variational Two-Electron Reduced-Density-Matrix Method J. Chem. Phys. 2010, 133, 034112
28. Schwerdtfeger, C. A.; Mazziotti, D. A. Populations of Carbonic Acid Isomers At 210 K from A Fast Two-Electron Reduced-Density Matrix theory J. Phys. Chem. A 2011, 115, 12011-12016
29. Sand, A.; Schwerdtfeger, C. A.; Mazziotti, D. A. Strongly Correlated Barriers to Rotation from Parametric Two-Electron Reduced-Density-Matrix Methods in Application to the Isomerization of Diazene J. Chem. Phys. 2012, 136, 034112
30. Hoy, E.; Schwerdtfeger, C. A.; Mazziotti, D. A. Isoelectronic Analogue of Oxywater: A Parametric Two-Electron Reduced-Density-Matrix Study of Ammonia Oxide Mol. Phys. 2012, 110, 765-773
31. DePrince, A. E., III; Mazziotti, D. A. Connection of An Elementary Class of Parametric Two-Electron Reduced-Density-Matrix Methods to the Coupled Electron-Pair Approximations Mol. Phys. 2012, 110, 1917-1925
32. Kollmar, C. A Size Extensive Energy Functional Derived from a Double Configuration Interaction Approach: The Role of N Representability Conditions J. Chem. Phys. 2006, 125, 084108
33. Mazziotti, D. A. Approximate Solution for Electron Correlation through the Use of Schwinger Probes Chem. Phys. Lett. 1998, 289, 419-427
34. Mazziotti, D. A. 3,5-Contracted Schrödinger Equation: Determining Quantum Energies and Reduced Density Matrices without Wave Functions Int. J. Quantum Chem. 1998, 70, 557-570
35. Mazziotti, D. A. Pursuit of N-Representability for the Contracted Schrödinger Equation Through Density-Matrix Reconstruction Phys. Rev. A 1999, 60, 3618-3626
36. Mazziotti, D. A. Complete Reconstruction of Reduced Density Matrices Chem. Phys. Lett. 2000, 326, 212-218
37. Slebodzinski, W. Exterior Forms and their Applications; Polish Scientific Publishers: Warsaw, 1970.
38. Mazziotti, D. A. Reduced-Density-Matrix Mechanics: With Application to Many-electron Atoms and Molecules; Advances in Chemical Physics 134; Wiley: New York, 2007.
39. Garrod, C.; Percus, J. Reduction of the N-Particle Variational Problem J. Math. Phys. 1964, 5, 1756-1776
40. Mazziotti, D. A.; Erdahl, R. M. Uncertainty Relations and Reduced Density Matrices: Mapping Many-Body Quantum Mechanics onto Four Particles Phys. Rev. A 2001, 63, 042113
41. Nakata, M.; Nakatsuji, H.; Ehara, M.; Fukuda, M.; Nakata, K.; Fujusawa, K. Variational Calculations of Fermion Second-Order Reduced Density Matrices by Semidefinite Programming Algorithm J. Chem. Phys. 2001, 114, 8282-8292
42. Zhao, Z.; Braams, B. J.; Fukuda, H.; Overton, M. L.; Percus, J. K. The Reduced Density Matrix Method for Electronic Structure Calculations and the Role of Three-index Representability Conditions J. Chem. Phys. 2004, 120, 2095-2104
43. Mazziotti, D. A. Variational Minimization of Atomic and Molecular Ground-State Energies Via the Two-Particle Reduced Density Matrix Phys. Rev. A 2002, 65, 062511
44. Mazziotti, D. A. Variational Reduced-Density-Matrix Method Using Three-Particle N-Representability Conditions with Application to Many-Electron Molecules Phys. Rev. A 2006, 74, 032501
45. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. General Atomic and Molecular Electronic Structure Systems J. Comput. Chem. 1993, 14, 1347
46. Piecuch, P.; Kucharski, S. A.; Kowalski, K.; Musial, M. Efficient Computer Implementation of the Renormalized Coupled-Cluster Methods: the R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) Approaches Comput. Phys. Commun. 2002, 149, 71-96
47. Purvis, G. D., III; Bartlett, R. J. A Full Coupled-cluster Singles and Doubles Model: The Inclusion of Disconnected Triples J. Chem. Phys. 1982, 76, 1910-1918
48. Piecuch, P.; Wloch, M. Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian J. Chem. Phys. 2005, 123, 224105