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Distorted wave calculations for multiply charged nitrogen and oxygen

✍ Scribed by J. Davis; P.C. Kepple; M. Blaha


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
244 KB
Volume
15
Category
Article
ISSN
0022-4073

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Distributed multipole analysis DMA on the basis of periodic Ž . Hartree᎐Fock PHF calculations, using the CRYSTAL code, is applied to five different all-siliceous zeolite models: chabazite, gmelinite, merlinoite, montesommaite, and RHO. Mulliken charges of the framework atoms were calculated with a p