Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components
PBN-AR
Instytucja
Wydział Chemii (Uniwersytet im. Adama Mickiewicza w Poznaniu)
Informacje podstawowe
Główny język publikacji
en
Czasopismo
JOURNAL OF CHEMICAL PHYSICS
ISSN
0021-9606
EISSN
1089-7690
Wydawca
AMER INST PHYSICS
DOI
URL
Rok publikacji
2016
Numer zeszytu
20
Strony od-do
4115-1-4115-13
Numer tomu
144
Link do pełnego tekstu
Identyfikator DOI
Liczba arkuszy
Autorzy
(liczba autorów: 2)
Pozostali autorzy
+ 1
Słowa kluczowe
en
DER-WAALS COMPLEXES
MILLIMETER-WAVE SPECTRUM
PERTURBATION-THEORY APPROACH
BASIS-SETS
BENZENE-ARGON
ROTATIONAL SPECTRUM
MICROWAVE-SPECTRA
GROUND-STATE
SPECTROSCOPY
ADDUCT
Streszczenia
Język
en
Treść
The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-zeta (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 angstrom from the pyridine plane and shifted by 0.218 angstrom from the center of mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy D-e of 392 cm(-1) is close to that of 387 cm(-1) calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, D-e for PAr becomes slightly lower than D-e for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics. Published by AIP Publishing.
Cechy publikacji
discipline:Chemia
discipline:Chemistry
Original article
Original article presents the results of original research or experiment.
Oryginalny artykuł naukowy
Oryginalny artykuł naukowy przedstawia rezultaty oryginalnych badań naukowych lub eksperymentu.
Inne
System-identifier
PBN-R:776489
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