ZIB

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

Semiempirical vibrational and electronic structures of C60 and C70 (1991)

Stewart, James J. P. ; Coolidge, Michael B.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 12 (1991), S. 1157-1162

add to mindlist on the mindlist

Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The electronic and vibrational structures of C60 and C70 have been calculated at the PM3 semiempirical level. C60 has a partially delocalized structure, while C70 has both a localized set and a delocalized set of MOs. As with AM1 and MNDO, PM3 predicts the heat of formation of C70 to be greater than that of C60, and that C70 is the thermodynamically more stable species. Calculation of the normal modes was accelerated over 40 times by limited use of symmetry theory.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540120915

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit