Symmetry and Molecular Orbitals of C60
نویسندگان
چکیده
منابع مشابه
Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60.
The electronic structure and photoinduced dynamics of fullerenes, especially C60, is of great interest because these molecules are model systems for more complex molecules and nanomaterials. In this work we have used Rydberg Fingerprint Spectroscopy to determine the relative ionization intensities from excited SAMO (Rydberg-like) states in C60 as a function of laser wavelength. The relative ion...
متن کاملMolecular Orbitals and Microsymmetry
G R O U P theory tells us the conditions under which an energy level is invariant under changes of the co-ordinate system (rotations, etc.) which do not change the physical properties of the electron system considered. Thus, the (2L + l)-fold degeneracy of multiplet terms and (21 + l)-fold degeneracy of orbitals is closely connected with the assumption of spherical symmetry, surrounding a gaseo...
متن کاملGeneration of molecular symmetry orbitals for the point and double groups
Symmetry-adapted molecular basis functions are widely applied for the electronic structure computations of molecules and clusters. These functions are obtained by exploiting the symmetry of the system and often help to simplify the computations considerably. In order to facilitate their use in algebraic and numerical computations, here we provide a set of MAPLE procedures which generates these ...
متن کاملBreaking of Icosahedral Symmetry: C60 to C70
We describe the existence and structure of large fullerenes in terms of symmetry breaking of the C60 molecule. Specifically, we describe the existence of C70 in terms of breaking of the icosahedral symmetry of C60 by the insertion into its middle of an additional H2 decagon. The surface of C70 is formed by 12 regular pentagons and 25 regular hexagons. All 105 edges of C70 are of the same length...
متن کاملEnergy Ordering of Molecular Orbitals
Orbitals are invaluable in providing a model of bonding in molecules or between molecules and surfaces. Most present-day methods in computational chemistry begin by calculating the molecular orbitals of the system. To what extent have these mathematical objects analogues in the real world? To shed light on this intriguing question, we employ a photoemission tomography study on monolayers of 3,4...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Mathematical and Computational Applications
سال: 1997
ISSN: 2297-8747
DOI: 10.3390/mca2020091