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Theoretical calculation of the excited states of the Ar2 dimer

✍ Scribed by F. Spiegelmann; J.-P. Malrieu

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
467 KB
Volume
57
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab-initio CI caIcuIations were performed to determine the potential curves of the lowest excimer states of Ar2 _ The moIecuIar ortitals were determined by a SCF czakulation using a non empirical atomic pseudopotential proposed by Durand and Barthekt-Then extemive CI ca!cufatiocs were performed according to the CIPSI algorithm to find the potential CXJIVCS ofthe 3z&3zz, 'x& '~6, 3ng, 3nu, +rg, 'lTu excited states dkxiating into the 3P and 'P (3p + 4s) and 'S, 3D and ID (3p -4~)~ The re~~1t.s are compared with previous calculations and experimenti data.

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