|Title:||Parity violating effects in the molecular anion CBrClF(-)|
|Authors :||Stohner, Jürgen|
|Published in :||International Journal of Mass Spectrometry|
|Publisher / Ed. Institution :||Elsevier|
|License (according to publishing contract) :||Licence according to publishing contract|
|Type of review:||Peer review (Publication)|
|Subjects :||Parity; Violation; Carbanion; Molecular|
|Subject (DDC) :||540: Chemistry|
|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:||Article in scientific Journal|
|Appears in Collections:||Publikationen Life Sciences und Facility Management|
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