Robert Wieczorek

Prof. Robert Wieczorek

Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, 87030 Arcavacata di Rende (CS), Italy

Research Focus & Metrics

Academic Career Length

29Years (1998-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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17 June 2003 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
RWRobert Wieczorek
Robert Wieczorek
JDJ. J. Dannenberg
J. J. Dannenberg


6 October 2004 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
RWRobert Wieczorek
Robert Wieczorek
JDJ. J. Dannenberg
J. J. Dannenberg

6 June 2014 in Inorganic Chemistry
Verified
Journal Article
Closed access
JWJoanna Watly
Joanna Watly
ESEyal Simonovsky
Eyal Simonovsky
RWRobert Wieczorek
Robert Wieczorek
NBNuno Barbosa
Nuno Barbosa
Yifat MillerYifat Miller
Yifat Miller
Henryk KozłowskiHenryk Kozłowski
Henryk Kozłowski

15 October 1999 in The Journal of Chemical Physics
Verified
Journal Article
Closed access
PDF file
BSB. Silvi
B. Silvi
RWRobert Wieczorek
Robert Wieczorek
ZLZ. Latajka
Z. Latajka
MAM. E. Alikhani
M. E. Alikhani
ADA. Dkhissi
A. Dkhissi
YBY. Bouteiller
Y. Bouteiller
The frequency shift of the proton donor in hydrogen bonded complexes is an important quantity which enables to discuss the nature of the hydrogen bond. Calculations of frequency shifts by quantum chemical methods are usually performed within the harmonic approximation and therefore the comparison with experimental data is biased. We have investigated the importance of anharmonic corrections in the case of twelve complexes in which either FH or ClH is the proton donor. Hartree–Fock, Mo/ller–Plesset second and third order (MP2, MP3), density functional theory (DFT), and hybrid Hartree–Fock/DFT methods have been used for the calculations. It is shown that the anharmonic contribution to the frequency shift is rather method dependent. Its magnitude is usually 10%–20% of the total shift though it can be as large of ∼ 50% for (ClH)2. Once anharmonicity is taken into account, most methods tend to noticeably overestimate the frequency shifts. In the case of DFT related approaches this trend is interpreted in terms of a poor description of the exchange in the intermolecular region.

24 February 2006 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
SCS. Coussan
S. Coussan
YFY. Ferro
Y. Ferro
ATA. Trivella
A. Trivella
MRM. Rajzmann
M. Rajzmann
PRP. Roubin
P. Roubin
MMMonika Musial
Monika Musial