Vortices and their relation to ring currents and magnetic moments in nanographene in high magnetic field
Article Abstract:
A sophisticated theory base on Huckel-London theory was developed to analyze benzene, cyclic conjugated [pie]-electron systems, and nanographenes with armchair edges, and to calculate vorticities of molecular orbitals and make the connection with constructive ring currents. It was found that due to frontier orbital intersections, large changes in magnetic dipole moments occur and orbital energy minima and maxima could be related to change of vortex patterns with flux.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Analysis of polyaddition levels in i-Sc3NC80
Article Abstract:
The stabilities of highly hydrogenated and fluorinated [80]fullerenes, both empty and containing the Sc3N molecule are calculated using the density functional method. Addition of 44 atoms to i-Sc3NC80 was found to be most favorable due to the formation of six octahedrally located benzenoid rings, while addition of up to 52 atoms gives a structure stabilized by the presence of four benzenoid rings.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Energy transfer between polyatomic molecules. 1. Gateway modes, energy transfer quantities and energy transfer probability density functions in benzene-benzene and Ar-benzene collisions
Article Abstract:
Collisional energy transfer (CET) and quantities for polyatomic-polyatomic collisions are described and excited benzene collisions with cold benzene bath (B-B) are used as the sample system. The results when compared with the CET of excited benzene with Ar bath showed that the gateway mode for both systems is the out-of-plane modes and that in B-B CET, vibration-vibration, is the dominant channel.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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