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Calculation of the Verdet constants for H2, N2, CO, and FH

Authors: William A. Parkinson; Stephan P. A. Sauer; Jens Oddershede; David M. Bishop;

Calculation of the Verdet constants for H2, N2, CO, and FH

Abstract

The Verdet constant (V), which governs magnetic optical rotation, has been evaluated, at several frequencies, as a quadratic response function for H2, N2, CO, and FH, in the random-phase approximation (RPA). At the same time, the ‘‘normal’’ Verdet constant (VN) has been found from the linear response function in both RPA and second-order polarization propagator approximations (SOPPA), though in the latter case only for a single frequency. For H2 and N2, V is in good agreement with experiment, and the ratio V/VN accords very well with other accurate results. For CO the effect of correlation turns out to be more important. For FH there are no other results for V with which we can compare; however, SOPPA calculations on the normal Verdet constant show a dramatic effect for electron correlation. It appears that V/VN (which in all cases is only slightly dependent on frequency) is close to unity for FH, thus ruling out a connection between this ratio and molecular polarity. Zero-point-vibrational averaging is taken into account in the calculations and the effect of shifting the origin of the gauge is discussed.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
39
Average
Top 10%
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