Theory of Molecular Vibrational Zeeman Effects as Measured with Circular Dichroism

0492893 - ÚOCHB 2019 RIV US eng J - Článek v odborném periodiku
Keiderling, T. A. - Bouř, Petr
Theory of Molecular Vibrational Zeeman Effects as Measured with Circular Dichroism.
Physical Review Letters. Roč. 121, č. 7 (2018), č. článku 073201. ISSN 0031-9007. E-ISSN 1079-7114
Grant CEP: GA ČR(CZ) GA16-05935S
Institucionální podpora: RVO:61388963
Klíčová slova: density functional theory * ab initio calculation * atomic axial tensors
Obor OECD: Physical chemistry
Impakt faktor: 9.227, rok: 2018

We present a general theory that enables the first nonempirical computation of molecular vibrational Zeeman effects as are detectable with magnetic vibrational circular dichroism spectroscopy (MVCD). In this method, the second derivatives of the molecular magnetic moment appear to be essential to determine the observable MVCD intensities. Using a quasiharmonic approximation, computations based on our method allowed a band-to-band comparison of simulated to measured spectra. Given this new possibility of its reliable interpretation, MVCD spectroscopy may develop as a useful tool to yield detailed information on molecular vibrational states and structure, including achiral systems.
Trvalý link: http://hdl.handle.net/11104/0286352