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Εξειδίκευση τύπου : Άρθρο σε επιστημονικό περιοδικό
Τίτλος: Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN Oligomers
Δημιουργός/Συγγραφέας: Gora, Robert W.
Zalesny, Robert
Zawada, Agnieszka
Bartkowiak, Wojciech
Skwara, Bartlomiej
[EL] Παπαδόπουλος, Μάνθος Γ.[EN] Papadopoulos, Manthos G.semantics logo
Silva, Daniel L.
Εκδότης: American Chemical Society
Τόπος έκδοσης: WASHINGTON
Ημερομηνία: 2011-05-12
Γλώσσα: Αγγλικά
ISSN: 1089-5639
DOI: 10.1021/jp110226h
Περίληψη: We report the partitioning of the interaction-induced static electronic dipole (hyper)polarizabilities for linear hydrogen cyanide complexes into contributions arising from various interaction energy terms. We analyzed the nonadditivities of the studied properties and used these data to predict the electric properties of an infinite chain. The interaction-induced static electric dipole properties and their nonadditivities were analyzed using an approach based on numerical differentiation of the interaction energy components estimated in an external electric field. These were obtained using the hybrid variational-perturbational interaction energy decomposition scheme, augmented with coupled-cluster calculations, with singles, doubles, and noniterative triples. Our results indicate that the interaction-induced dipole moments and polarizabilities are primarily electrostatic in nature; however, the composition of the interaction hyperpolarizabilities is much more complex. The overlap effects substantially quench the contributions due to electrostatic interactions, and therefore, the major components are due to the induction and exchange induction terms, as well as the intramolecular electron-correlation corrections. A particularly intriguing observation is that the interaction first hyperpolarizability in the studied systems not only is much larger than the corresponding sum of monomer properties, but also has the opposite sign. We show that this effect can be viewed as a direct consequence of hydrogen-bonding interactions that lead to a decrease of the hyperpolarizability of the proton acceptor and an increase of the hyperpolarizability of the proton donor. In the case of the first hyperpolarizability, we also observed the largest nonadditivity of interaction properties (nearly 17%) which further enhances the effects of pairwise interactions.
Τίτλος πηγής δημοσίευσης: Journal of Physical Chemistry A
Τόμος/Κεφάλαιο: 115
Τεύχος: 18
Σελίδες: 4691-4700
Θεματική Κατηγορία: [EL] Χημεία (Γενικά)[EN] Chemistry (General)semantics logo
[EL] Φυσική[EN] Physicssemantics logo
Λέξεις-Κλειδιά: Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Αξιολόγηση από ομότιμους (peer reviewed): Ναι
Κάτοχος πνευματικών δικαιωμάτων: © AMER CHEMICAL SOC
Ηλεκτρονική διεύθυνση περιοδικού (link) : http://pubs.acs.org/jpca
ΙΒΦΧΒ: αρχειακή συλλογή: Ινστιτούτο Οργανικής και Φαρμακευτικής Χημείας (ΙΟΦΧ) (έως 2012)
Εμφανίζεται στις συλλογές:Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο

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