Semiempirical calculations of dihydrogenated buckminsterfullerenes, C{sub 60}H{sub 2}
Journal Article
·
· Journal of Physical Chemistry
- E.I. du Pont de Nemours & Co. Inc., Wilmington, DE (United States)
This report calculates the electronic structure of all possible C{sub 60}H{sub 2} isomers in the singlet state with hydrogens external to the surface using the PM-3 parameterization of the MNDO hamiltonian. Electronic properties such as dipole moments, polarizabilities, and hyperpolarizabilities for C{sub 60}H{sub 2} isomers were investigated suing these electronic structure calculations.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 456971
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 19 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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