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Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

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Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
*E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2013, 9, 11, 4834–4843
Publication Date (Web):August 29, 2013
https://doi.org/10.1021/ct400687b
Copyright © 2013 American Chemical Society
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Abstract

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Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an exceptionally simple algebraic construction allows for defining atomic core and valence orbitals, polarized by the molecular environment, which can exactly represent self-consistent field wave functions. This construction provides an unbiased and direct connection between quantum chemistry and empirical chemical concepts, and can be used, for example, to calculate the nature of bonding in molecules, in chemical terms, from first principles. In particular, we find consistency with electronegativities (χ), C 1s core-level shifts, resonance substituent parameters (σR), Lewis structures, and oxidation states of transition-metal complexes.

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  83. Wallace D. Derricotte and Francesco A. Evangelista . Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States. Journal of Chemical Theory and Computation 2017, 13 (12) , 5984-5999. https://doi.org/10.1021/acs.jctc.7b00493
  84. Aaron C. West . Atom-Based Strong Correlation Method: An Orbital Selection Algorithm. The Journal of Physical Chemistry A 2017, 121 (46) , 8912-8926. https://doi.org/10.1021/acs.jpca.7b08482
  85. Simon J. Bennie, Basile F. E. Curchod, Frederick R. Manby, and David R. Glowacki . Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies. The Journal of Physical Chemistry Letters 2017, 8 (22) , 5559-5565. https://doi.org/10.1021/acs.jpclett.7b02500
  86. Kevin B. Moore, III, Keyarash Sadeghian, C. David Sherrill, Christian Ochsenfeld, and Henry F. Schaefer, III . C–H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. Journal of Chemical Theory and Computation 2017, 13 (11) , 5379-5395. https://doi.org/10.1021/acs.jctc.7b00753
  87. Lukas Burkhardt, Michael Holzwarth, Bernd Plietker, and Matthias Bauer . Detection and Characterization of Hydride Ligands in Iron Complexes by High-Resolution Hard X-ray Spectroscopy and Implications for Catalytic Processes. Inorganic Chemistry 2017, 56 (21) , 13300-13310. https://doi.org/10.1021/acs.inorgchem.7b02063
  88. Qianli Ma, Max Schwilk, Christoph Köppl, and Hans-Joachim Werner . Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12). Journal of Chemical Theory and Computation 2017, 13 (10) , 4871-4896. https://doi.org/10.1021/acs.jctc.7b00799
  89. Wei-Min Ching, Ang Zhou, Johannes E. M. N. Klein, Ruixi Fan, Gerald Knizia, Christopher J. Cramer, Yisong Guo, and Lawrence Que, Jr. . Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand. Inorganic Chemistry 2017, 56 (18) , 11129-11140. https://doi.org/10.1021/acs.inorgchem.7b01459
  90. Elvira R. Sayfutyarova, Qiming Sun, Garnet Kin-Lic Chan, and Gerald Knizia . Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals. Journal of Chemical Theory and Computation 2017, 13 (9) , 4063-4078. https://doi.org/10.1021/acs.jctc.7b00128
  91. Max Schwilk, Qianli Ma, Christoph Köppl, and Hans-Joachim Werner . Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD). Journal of Chemical Theory and Computation 2017, 13 (8) , 3650-3675. https://doi.org/10.1021/acs.jctc.7b00554
  92. Joshua P. Peterson, Margarita R. Geraskina, Rui Zhang, and Arthur H. Winter . Effect of Substituents on the Bond Strength of Air-Stable Dicyanomethyl Radical Thermochromes. The Journal of Organic Chemistry 2017, 82 (12) , 6497-6501. https://doi.org/10.1021/acs.joc.7b01188
  93. Sonia Álvarez-Barcia and Johannes Kästner . Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations. The Journal of Physical Chemistry B 2017, 121 (21) , 5347-5354. https://doi.org/10.1021/acs.jpcb.7b03477
  94. Elvar Ö. Jónsson, Susi Lehtola, Martti Puska, and Hannes Jónsson . Theory and Applications of Generalized Pipek–Mezey Wannier Functions. Journal of Chemical Theory and Computation 2017, 13 (2) , 460-474. https://doi.org/10.1021/acs.jctc.6b00809
  95. Ana Paula de Lima Batista, Antonio G. S. de Oliveira-Filho, and Sérgio Emanuel Galembeck . Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage. ACS Omega 2017, 2 (1) , 299-307. https://doi.org/10.1021/acsomega.6b00411
  96. Ang Zhou, Jai Prakash, Gregory T. Rohde, Johannes E. M. N. Klein, Scott T. Kleespies, Apparao Draksharapu, Ruixi Fan, Yisong Guo, Christopher J. Cramer, and Lawrence Que, Jr. . The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe–O–M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers. Inorganic Chemistry 2017, 56 (1) , 518-527. https://doi.org/10.1021/acs.inorgchem.6b02417
  97. Wolfgang B. Schneider, Giovanni Bistoni, Manuel Sparta, Masaaki Saitow, Christoph Riplinger, Alexander A. Auer, and Frank Neese . Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2016, 12 (10) , 4778-4792. https://doi.org/10.1021/acs.jctc.6b00523
  98. Péter R. Nagy, Gyula Samu, and Mihály Kállay . An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach. Journal of Chemical Theory and Computation 2016, 12 (10) , 4897-4914. https://doi.org/10.1021/acs.jctc.6b00732
  99. Christoph Köppl and Hans-Joachim Werner . Parallel and Low-Order Scaling Implementation of Hartree–Fock Exchange Using Local Density Fitting. Journal of Chemical Theory and Computation 2016, 12 (7) , 3122-3134. https://doi.org/10.1021/acs.jctc.6b00251
  100. Simon J. Bennie, Marc W. van der Kamp, Robert C. R. Pennifold, Martina Stella, Frederick R. Manby, and Adrian J. Mulholland . A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase. Journal of Chemical Theory and Computation 2016, 12 (6) , 2689-2697. https://doi.org/10.1021/acs.jctc.6b00285
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