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- W2175124197 abstract "We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of Mayer [Int. J. Quantum Chem. 23(2), 341-363 (1983)] and the recently introduced zeroth-order wavefunction [J. F. Gonthier and C. Corminboeuf, J. Chem. Phys. 140(15), 154107 (2014)]. The scheme decomposes the interaction energy between weakly bound fragments located within the same molecule into physically meaningful components, i.e., electrostatic-exchange, induction, and dispersion. Here, we discuss the key steps of the approach and demonstrate that a single-determinant wavefunction can already deliver a detailed and insightful description of a wide range of intramolecular non-covalent phenomena such as hydrogen bonds, dihydrogen contacts, and π - π stacking interactions. Intra-SAPT is also used to shed the light on competing intra- and intermolecular interactions." @default.
- W2175124197 created "2016-06-24" @default.
- W2175124197 creator A5007563039 @default.
- W2175124197 creator A5010822567 @default.
- W2175124197 creator A5044396994 @default.
- W2175124197 creator A5090793041 @default.
- W2175124197 date "2015-12-14" @default.
- W2175124197 modified "2023-10-02" @default.
- W2175124197 title "Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction" @default.
- W2175124197 cites W1532215163 @default.
- W2175124197 cites W1568882838 @default.
- W2175124197 cites W1934883115 @default.
- W2175124197 cites W1964112344 @default.
- W2175124197 cites W1964119611 @default.
- W2175124197 cites W1964505008 @default.
- W2175124197 cites W1966689737 @default.
- W2175124197 cites W1966952090 @default.
- W2175124197 cites W1968642986 @default.
- W2175124197 cites W1971419493 @default.
- W2175124197 cites W1975160218 @default.
- W2175124197 cites W1978306371 @default.
- W2175124197 cites W1984007963 @default.
- W2175124197 cites W1987529755 @default.
- W2175124197 cites W1987857643 @default.
- W2175124197 cites W1988091937 @default.
- W2175124197 cites W1990277472 @default.
- W2175124197 cites W1993999000 @default.
- W2175124197 cites W1994847958 @default.
- W2175124197 cites W2000753651 @default.
- W2175124197 cites W2001480785 @default.
- W2175124197 cites W2001786168 @default.
- W2175124197 cites W2009292272 @default.
- W2175124197 cites W2009307532 @default.
- W2175124197 cites W2009723552 @default.
- W2175124197 cites W2011142246 @default.
- W2175124197 cites W2015774090 @default.
- W2175124197 cites W2018218383 @default.
- W2175124197 cites W2019542484 @default.
- W2175124197 cites W2021961656 @default.
- W2175124197 cites W2024736108 @default.
- W2175124197 cites W2025708259 @default.
- W2175124197 cites W2026768679 @default.
- W2175124197 cites W2027713450 @default.
- W2175124197 cites W2028496578 @default.
- W2175124197 cites W2029709029 @default.
- W2175124197 cites W2044631899 @default.
- W2175124197 cites W2044650509 @default.
- W2175124197 cites W2044828385 @default.
- W2175124197 cites W2046412723 @default.
- W2175124197 cites W2047286018 @default.
- W2175124197 cites W2050890227 @default.
- W2175124197 cites W2051469879 @default.
- W2175124197 cites W2051823879 @default.
- W2175124197 cites W2062165147 @default.
- W2175124197 cites W2065470397 @default.
- W2175124197 cites W2066875030 @default.
- W2175124197 cites W2069006374 @default.
- W2175124197 cites W2074368971 @default.
- W2175124197 cites W2079749812 @default.
- W2175124197 cites W2080385432 @default.
- W2175124197 cites W2086973613 @default.
- W2175124197 cites W2089157523 @default.
- W2175124197 cites W2091482647 @default.
- W2175124197 cites W2092019027 @default.
- W2175124197 cites W2094642658 @default.
- W2175124197 cites W2104919283 @default.
- W2175124197 cites W2107363858 @default.
- W2175124197 cites W2112771953 @default.
- W2175124197 cites W2115722329 @default.
- W2175124197 cites W2115849068 @default.
- W2175124197 cites W2119390785 @default.
- W2175124197 cites W2127755879 @default.
- W2175124197 cites W2128317687 @default.
- W2175124197 cites W2130918438 @default.
- W2175124197 cites W2136635084 @default.
- W2175124197 cites W2138797684 @default.
- W2175124197 cites W2145065557 @default.
- W2175124197 cites W2153903464 @default.
- W2175124197 cites W2162176020 @default.
- W2175124197 cites W2170402416 @default.
- W2175124197 cites W2170676330 @default.
- W2175124197 cites W2172026094 @default.
- W2175124197 cites W22360322 @default.
- W2175124197 cites W2316919786 @default.
- W2175124197 cites W2318401920 @default.
- W2175124197 cites W2319147277 @default.
- W2175124197 cites W2321923891 @default.
- W2175124197 cites W2330921598 @default.
- W2175124197 cites W2334617885 @default.
- W2175124197 cites W2949493985 @default.
- W2175124197 cites W4231906938 @default.
- W2175124197 cites W568117933 @default.
- W2175124197 cites W768034893 @default.
- W2175124197 cites W86576284 @default.
- W2175124197 doi "https://doi.org/10.1063/1.4936830" @default.
- W2175124197 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26671358" @default.
- W2175124197 hasPublicationYear "2015" @default.
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