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Calculated properties for No X2 Π and A 2Σ+. II. Configuration interaction

✍ Scribed by Sheldon Green

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
414 KB
Volume
23
Category
Article
ISSN
0009-2614

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✦ Synopsis

CALCULATED PROPERTIES FOR NO X 21-1 AND A 2Z+. II. CONFIGURATION INTERACTION Sl~eldon GREEN* Rcceivcd 23 August 1973 Previouscalculations on NO X'TI and A *Z+ have ken extended by performinglimitcd configuration interaction. increasing the basis set for the A state. and estimating the effxr of vibrarional motion. The dircclion of lhc ground state dipolc moment is shown to be N-O+. For predicting spin density at lhc nucleus. llmitcd CI is shown to be PII esccllent approsimntion for stxws with only unpaired sigma clccuons. but rarhcr poor for states with unpaired pi electrans. For the A state. serious discrcpanciesarc found bctwccn the theoretical and csperimental values for the dipole momcnr and quadrupole coupling constant.

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