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Fulvalenes, Fulvenes, and Related Molecules: An ab Initio Study

✍ Scribed by Scott, Anthony P.; Agranat, Israel; Biedermann, P. Ulrich; Riggs, Noel V.; Radom, Leo

Book ID
120011913
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
437 KB
Volume
62
Category
Article
ISSN
0022-3263

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A perturbational approach (M-method) for the calculation of the interaction energies of N 2 , O 2 , Ar and CO in zeolite cavities is presented. The calculation method is compared with the 'molecule in point charge environment' calculation and a full ab initio calculation tested along an axis connect