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Active reaction subsystem CI studies of peroxy free radicals aminoperoxy radical (H2NO2)

✍ Scribed by Kizashi Yamaguchi; Suehiro Iwata

Book ID: 103020295
Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 384 KB
Volume: 76
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)87045-x

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✦ Synopsis

The multireference CI method using the active reaction subsystem was carried out to elucidate the electronic structures of both the ground and excited states of aminoperoxy radical (HzNOz) and its excitation energies. The system constructed of the four reaction natural orbitals and five electrons was regarded as the active reaction subsystem for describing both the ground and exited states of HzNO2 in a we&balanced manner_

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