Theory of Molecular Vibrational Zeeman Effects as Measured with Circular Dichroism

Timothy A. Keiderling and Petr Bouř

Phys. Rev. Lett. 121, 073201 – Published 15 August 2018

Abstract

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.

Received 4 May 2018

DOI:https://doi.org/10.1103/PhysRevLett.121.073201

Physics Subject Headings (PhySH)

Atomic & molecular structure Density functional theory Zeeman effect

Atomic, Molecular & Optical

Authors & Affiliations

Timothy A. Keiderling¹ and Petr Bouř^2,*

¹Department of Chemistry, University of Illinois at Chicago, 845 West Taylor Street, Chicago, Illinois 60607-7061, USA
²Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Flemingovo náměstí 2, 16610 Prague, Czech Republic

^*Corresponding author. bour@uochb.cas.cz

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Issue

Vol. 121, Iss. 7 — 17 August 2018

Reuse & Permissions

Access Options

Author publication services for translation and copyediting assistance advertisement

Physical Review Letters