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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year


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Online
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2196-7156
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Volume 222, Issue 8-9

Issues

Towards Toroidal Hydrogen Bonds

Ingo Barth / Jörn Manz / Guillermo Perez-Hernandez / Peter Sebald
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2008.5390

Abstract

We present hydrogen bonds with toroidal densities of the protons, called toroidal hydrogen bonds, in systems with cylindrical symmetry e.g. triatomic molecules AHB or ions AHB+ or AHB. These may be prepared by excitation of the degenerate bending vibrations and related pseudorotation such that the hydrogen atom (or the corresponding proton) is no longer located on the symmetry axis between atoms A and B, but – classically speaking – it rotates around that axis. Quantum mechanically, the toroidal hydrogen bond is represented by an excited nuclear eigenstate with nuclear wavefunction and corresponding nuclear density which have toroidal shapes around the central nodal line which conincides with the AB symmetry axis. The properties of these bonds are analyzed, including the pseudorotational angular momentum. Toroidal hydrogen bonds may be excited by means of circularly polarized infrared (IR) laser pulses. The results are demonstrated exemplarily for the oriented model system FHF, by means of combined quantum chemistry calculations of the potential energy and dipole surfaces (adapted from L. González, G. Pérez-Hernández, J. González-Vázquez, (2008), submitted), calculations of the vibrational and pseudorotational states in the frame of Watson’s isomorphic Hamiltonian for linear molecules (J. K. G. Watson, Mol. Phys. 19 (1970) 465), and quantum dynamics simulations of the laser driven nuclear dynamics, analogous to recent applications to CdH2 (I. Barth, J. Manz, P. Sebald, Chem. Phys. 346 (2008) 89).

Keywords: Hydrogen Bond; Linear Molecule FHF Circularly Polarized Laser Pulse; Nuclear Dynamics; Pseudorotation; Vibrational and Pseudorotational States

About the article

* Correspondence address: FU-Berlin, Inst. f. Chemie, Takustr. 3, 14195 Berlin, Deutschland,


Published Online: 2009-09-25

Published in Print: 2008-08-01


Citation Information: Zeitschrift für Physikalische Chemie, Volume 222, Issue 8-9, Pages 1311–1331, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2008.5390.

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Citing Articles

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[1]
Jörn Manz, Kazuma Sato, Toshiyuki Takayanagi, and Takahiko Yoshida
The Journal of Chemical Physics, 2015, Volume 142, Number 16, Page 164308
[2]
Ingo Barth, Luis Serrano-Andrés, and Tamar Seideman
The Journal of Chemical Physics, 2008, Volume 129, Number 16, Page 164303
[3]
Jörn Manz, Jhon Fredy Pérez-Torres, and Yonggang Yang
The Journal of Physical Chemistry A, 2014, Volume 118, Number 37, Page 8411
[4]
Thomas Grohmann, Jörn Manz, and Axel Schild
Molecular Physics, 2013, Volume 111, Number 14-15, Page 2251
[5]
Ingo Barth
The Journal of Physical Chemistry A, 2012, Volume 116, Number 46, Page 11283
[6]
Guillermo Pérez-Hernández, Jesús González-Vázquez, and Leticia González
The Journal of Physical Chemistry A, 2012, Volume 116, Number 46, Page 11361
[7]
Ingo Barth, Christian Bressler, Shiro Koseki, and Jörn Manz
Chemistry - An Asian Journal, 2012, Volume 7, Number 6, Page 1261
[8]
Mahmoud K. Abdel-Latif and Oliver Kühn
The Journal of Chemical Physics, 2011, Volume 135, Number 8, Page 084314
[9]
I Barth and C Lasser
Journal of Physics B: Atomic, Molecular and Optical Physics, 2009, Volume 42, Number 23, Page 235101

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