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Ab initio calculations of the doublet and quartet states of BH+

✍ Scribed by Isao Kusunoki

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 362 KB
Volume: 105
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85644-4

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✦ Synopsis

Potential curves of six low-lying doublet states and four quartet states of the BH+ ion have been calculared using an MCSCF + Cl method \hrlth a triple-zeta plus polarization basis set-The resulrs for the doublet slares are compared with orher calcularions and experiments.The results for the quartet states are the tirst.Transition moments for A 2D-X2Z+. B' 'z*-X 'E* and b 4Z--a4 D have been calculated. These results are discossed in connection with the experiments of Ottinger and Reichmu th 1_ introduction Chemiluminescent ion-molecule reactions of firstrow ions with the hydrogen molecule have been studied intensively by Ottinger et al. during the last decade [l] _

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