Physical nature of silane...carbene dimers revealed by state-of-the-art ab initio calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F19%3A10404434" target="_blank" >RIV/00216208:11320/19:10404434 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=yld6TgEHgq" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=yld6TgEHgq</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.26043" target="_blank" >10.1002/jcc.26043</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Physical nature of silane...carbene dimers revealed by state-of-the-art ab initio calculations

Popis výsledku v původním jazyce

Using the SAPT2 + 3(CCD)delta MP2 method in complete basis set (CBS) limit, it is shown that the interactions in the recently studied silane...carbene dimers are mainly dispersive in nature. Consequently, slow convergence of dispersion energy also forces slow convergence of the interaction energy. Therefore, obtaining very accurate values requires extrapolation of the correlation part to the CBS limit. The most accurate values obtained at the CCSD(T)/CBS level of theory show that the studied silane...carbene dimers are rather weakly bound, with interaction energies ranging from about -1.9 to -1.3 kcal/mol. Comparing to CCSD(T)/CBS, it will be shown that SCS-MP2 and MP2C methods clearly underestimate and methods based on SAPT2+ and having some third-order corrections, as well as the MP2 method, overestimate values of interaction energies. Popular SAPT(DFT) method performs better than SCS-MP2 and MP2C; nevertheless, underestimation is still considerable. The underestimation is slightly quenched if third-order dispersion energy and its exchange counterpart is added to the SAPT(DFT). The closest value of CCSD(T)/CBS has been given by the SAPT2 + (3)(CCD)delta MP2 method in quadruple-zeta basis set. (c) 2019 Wiley Periodicals, Inc.

Název v anglickém jazyce

Physical nature of silane...carbene dimers revealed by state-of-the-art ab initio calculations

Popis výsledku anglicky

Using the SAPT2 + 3(CCD)delta MP2 method in complete basis set (CBS) limit, it is shown that the interactions in the recently studied silane...carbene dimers are mainly dispersive in nature. Consequently, slow convergence of dispersion energy also forces slow convergence of the interaction energy. Therefore, obtaining very accurate values requires extrapolation of the correlation part to the CBS limit. The most accurate values obtained at the CCSD(T)/CBS level of theory show that the studied silane...carbene dimers are rather weakly bound, with interaction energies ranging from about -1.9 to -1.3 kcal/mol. Comparing to CCSD(T)/CBS, it will be shown that SCS-MP2 and MP2C methods clearly underestimate and methods based on SAPT2+ and having some third-order corrections, as well as the MP2 method, overestimate values of interaction energies. Popular SAPT(DFT) method performs better than SCS-MP2 and MP2C; nevertheless, underestimation is still considerable. The underestimation is slightly quenched if third-order dispersion energy and its exchange counterpart is added to the SAPT(DFT). The closest value of CCSD(T)/CBS has been given by the SAPT2 + (3)(CCD)delta MP2 method in quadruple-zeta basis set. (c) 2019 Wiley Periodicals, Inc.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

R - Projekt Ramcoveho programu EK

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

—

Svazek periodika

40

Číslo periodika v rámci svazku

30

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

2643-2652

Kód UT WoS článku

000483252000001

EID výsledku v databázi Scopus

2-s2.0-85071038214