The molecular structure and electronic spectrum of the C@C60 endohedral complex: an ab initio study
1Computational Center for Molecular Structure and Interactions (CCMSI), Department of Chemistry, Jackson State University, Jackson, MS 39217, USA.
Abstract:
We performed ab initio quantum-chemical studies at the HF and B3LYP levels of theory to determine the geometry and electronic spectra of the C@C60 complex. The STO-3G and 6-31G(d) basis sets were employed. Two different types of stable conformations for the endohedral atom related to the centers of five- and six-member rings were found. The estimated potential barrier between those conformations is small; under certain conditions, the endohedral atom can transfer from one location in the molecular cage to another. The influence of the location of endohedral carbon atom on the electronic spectrum of C60 is discussed.
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