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West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2013) A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. The Journal of Chemical Physics, 139 (23). 234107pp. doi:10.1063/1.4840776

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Reference TypeJournal (article/letter/editorial)
TitleA comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions
JournalThe Journal of Chemical Physics
AuthorsWest, Aaron C.Author
Schmidt, Michael W.Author
Gordon, Mark S.Author
Ruedenberg, KlausAuthor
Year2013 (December 21)Volume139
Issue23
PublisherAIP Publishing
DOIdoi:10.1063/1.4840776Search in ResearchGate
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Mindat Ref. ID2364767Long-form Identifiermindat:1:5:2364767:3
GUID0
Full ReferenceWest, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2013) A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. The Journal of Chemical Physics, 139 (23). 234107pp. doi:10.1063/1.4840776
Plain TextWest, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2013) A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. The Journal of Chemical Physics, 139 (23). 234107pp. doi:10.1063/1.4840776
In(2013, December) The Journal of Chemical Physics Vol. 139 (23) AIP Publishing

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West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2015) A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. The Journal of Physical Chemistry A, 119 (41). 10360-10367 doi:10.1021/acs.jpca.5b03399
West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2015) A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea. The Journal of Physical Chemistry A, 119 (41). 10368-10375 doi:10.1021/acs.jpca.5b03400
West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2015) A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane. The Journal of Physical Chemistry A, 119 (41). 10376-10389 doi:10.1021/acs.jpca.5b03402
West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2017) Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions. The Journal of Physical Chemistry A, 121 (5). 1086-1105 doi:10.1021/acs.jpca.6b10911
Schoendorff, George, West, Aaron C., Schmidt, Michael W., Ruedenberg, Klaus, Wilson, Angela K., Gordon, Mark S. (2017) Relativisticab InitioAccurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li–Xe. The Journal of Physical Chemistry A, 121 (18). 3588-3597 doi:10.1021/acs.jpca.7b01916
Schoendorff, George, West, Aaron C., Schmidt, Michael W., Ruedenberg, Klaus, Gordon, Mark S. (2019) Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon. The Journal of Physical Chemistry A, 123 (25). 5242-5248 doi:10.1021/acs.jpca.9b04023
Guidez, Emilie B., Gordon, Mark S., Ruedenberg, Klaus (2020) Why is Si2H2 Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis. Journal of the American Chemical Society, 142 (32) 13729-13742 doi:10.1021/jacs.0c03082
West, Aaron C., Duchimaza-Heredia, Juan J., Gordon, Mark S., Ruedenberg, Klaus (2017) Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. The Journal of Physical Chemistry A, 121 (46). 8884-8898 doi:10.1021/acs.jpca.7b07054
Lu, W. C., Wang, C. Z., Schmidt, M. W., Bytautas, L., Ho, K. M., Ruedenberg, K. (2004) Molecule intrinsic minimal basis sets. I. Exact resolution ofab initiooptimized molecular orbitals in terms of deformed atomic minimal-basis orbitals. The Journal of Chemical Physics, 120 (6). 2629-2637 doi:10.1063/1.1638731
Duchimaza Heredia, Juan J., Ruedenberg, Klaus, Gordon, Mark S. (2018) Quasi-Atomic Bonding Analysis of Xe-Containing Compounds. The Journal of Physical Chemistry A, 122 (13). 3442-3454 doi:10.1021/acs.jpca.8b00115
Schoendorff, George, Schmidt, Michael W., Ruedenberg, Klaus, Gordon, Mark S. (2019) Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides. The Journal of Physical Chemistry A, 123 (25). 5249-5256 doi:10.1021/acs.jpca.9b04024
 
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