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Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds. / Rutkowski, K. S.; Rodziewicz, P.; Melikova, S. M.; Koll, A.

In: Chemical Physics, Vol. 327, No. 2-3, 11.09.2006, p. 193-201.

Research output: Contribution to journal › Article › peer-review

Harvard

Rutkowski, KS, Rodziewicz, P, Melikova, SM & Koll, A 2006, 'Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds', Chemical Physics, vol. 327, no. 2-3, pp. 193-201. https://doi.org/10.1016/j.chemphys.2006.04.006

APA

Rutkowski, K. S., Rodziewicz, P., Melikova, S. M., & Koll, A. (2006). Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds. Chemical Physics, 327(2-3), 193-201. https://doi.org/10.1016/j.chemphys.2006.04.006

Vancouver

Rutkowski KS, Rodziewicz P, Melikova SM, Koll A. Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds. Chemical Physics. 2006 Sep 11;327(2-3):193-201. https://doi.org/10.1016/j.chemphys.2006.04.006

Author

Rutkowski, K. S. ; Rodziewicz, P. ; Melikova, S. M. ; Koll, A. / Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds. In: Chemical Physics. 2006 ; Vol. 327, No. 2-3. pp. 193-201.

BibTeX

@article{d09cdee6127c4986a0d2b2096b9bc041,
title = "Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds",
abstract = "The geometric and spectroscopic features as well as an interaction energy of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers have been studied using MP2(full)/6-31+G(d,p) ab initio calculations, with a priori BSSE correction method. The decomposition of the interaction energy into physically distinct contributions has been performed in the frame of the symmetry adapted perturbation theory (SAPT). The effect of the repulsion and attraction contributions on the change of the CH bond length and the frequency shift of the CH stretching normal vibration has been analysed, treating the interaction energy and anharmonic terms of the intramolecular potential energy of Hal3CH as a perturbation. In the case of strongly non-linear structures, the electrostatic contribution as well as the exchange component of the interaction energy, can contribute to a blue frequency shift of this vibration of fluoroform.",
keywords = "Blue shift, CH/B interactions, H bond, SAPT decomposition",
author = "Rutkowski, {K. S.} and P. Rodziewicz and Melikova, {S. M.} and A. Koll",
year = "2006",
month = sep,
day = "11",
doi = "10.1016/j.chemphys.2006.04.006",
language = "English",
volume = "327",
pages = "193--201",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",
number = "2-3",

}

RIS

TY - JOUR

T1 - Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds

AU - Rutkowski, K. S.

AU - Rodziewicz, P.

AU - Melikova, S. M.

AU - Koll, A.

PY - 2006/9/11

Y1 - 2006/9/11

N2 - The geometric and spectroscopic features as well as an interaction energy of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers have been studied using MP2(full)/6-31+G(d,p) ab initio calculations, with a priori BSSE correction method. The decomposition of the interaction energy into physically distinct contributions has been performed in the frame of the symmetry adapted perturbation theory (SAPT). The effect of the repulsion and attraction contributions on the change of the CH bond length and the frequency shift of the CH stretching normal vibration has been analysed, treating the interaction energy and anharmonic terms of the intramolecular potential energy of Hal3CH as a perturbation. In the case of strongly non-linear structures, the electrostatic contribution as well as the exchange component of the interaction energy, can contribute to a blue frequency shift of this vibration of fluoroform.

AB - The geometric and spectroscopic features as well as an interaction energy of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers have been studied using MP2(full)/6-31+G(d,p) ab initio calculations, with a priori BSSE correction method. The decomposition of the interaction energy into physically distinct contributions has been performed in the frame of the symmetry adapted perturbation theory (SAPT). The effect of the repulsion and attraction contributions on the change of the CH bond length and the frequency shift of the CH stretching normal vibration has been analysed, treating the interaction energy and anharmonic terms of the intramolecular potential energy of Hal3CH as a perturbation. In the case of strongly non-linear structures, the electrostatic contribution as well as the exchange component of the interaction energy, can contribute to a blue frequency shift of this vibration of fluoroform.

KW - Blue shift

KW - CH/B interactions

KW - H bond

KW - SAPT decomposition

UR - http://www.scopus.com/inward/record.url?scp=33748124985&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2006.04.006

DO - 10.1016/j.chemphys.2006.04.006

M3 - Article

AN - SCOPUS:33748124985

VL - 327

SP - 193

EP - 201

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2-3

ER -

ID: 36462323