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An MP2 and density functional study of the oxides of nitrogen

โœ Scribed by Hiroaki Munakata; Terumitsu Kakumoto; Jon Baker


Book ID
114142105
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
816 KB
Volume
391
Category
Article
ISSN
0166-1280

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The geometry and vibrational spectrum of TeCl was calculated with 4 w ลฝ . various quantum chemical methods HartreeแސFock, second-order Mรธller-Plesset MP2 ลฝ . x and generalized gradient approximation density functional theory GGA-DFT . Five different basis-set combinations were tested: the relativisti