Title: Parity violating effects in the molecular anion CBrClF(-)
Authors : Stohner, Jürgen
Published in : International Journal of Mass Spectrometry
Volume(Issue) : 233
Issue : 1-3
Pages : 385
Pages to: 394
Publisher / Ed. Institution : Elsevier
Issue Date: 15-Apr-2004
Language : Englisch / English
Subjects : Parity; Violation; Carbanion; Molecular
Subject (DDC) : 540: Chemie
Abstract: We examine the influence of molecular parity violation on relative vibrational frequency shifts in the carbanion CBrClF−. The parity violating potential has been calculated following the method of Berger and Quack [J. Chem. Phys. 112 (2000) 3148] using a multi-configurational linear response approach. The vibrational frequency shifts have been determined in the separable harmonic (SHAA) and anharmonic (SAAA) adiabatic approximation. We find that CBrClF− shows larger (in absolute magnitude) relative frequency shifts compared to the neutral CHBrClF. The relative frequency shifts depend strongly on the vibrational wavefunction used to determine the expectation value of the parity violating potential. We determined also the energetic stability of CBrClF− with respect to electron detachment, Br− and Cl− abstraction and protonation to form CHBrClF.
Departement: Life Sciences und Facility Management
Publication type: Beitrag in wissenschaftlicher Zeitschrift / Article in scientific Journal
Type of review: Peer review (Publikation)
DOI : 10.1016/j.ijms.2004.01.015
ISSN: 1387-3806
URI: https://digitalcollection.zhaw.ch/handle/11475/4450
License (according to publishing contract) : Lizenz gemäss Verlagsvertrag / Licence according to publishing contract
Appears in Collections:Publikationen Life Sciences und Facility Management

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