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A theoretical study on lower electronic states of CoN

✍ Scribed by Takayoshi Yamaki; Masahiro Sekiya; Kiyoshi Tanaka

Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 184 KB
Volume: 376
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(03)01035-2

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✦ Synopsis

In order to identify the ground state of CoN, we carried out calculations of multi-reference single and double excitation configuration interaction with Davidson-type correction and multi-reference coupled pair approximation (MRCPA). MRCPA predicts that 1 R þ is the ground state of CoN. The 5 D state lies only 0.223 eV above 1 R þ . Internuclear equilibrium distance, harmonic frequency, and rotational constants of 1 R þ agree well with experimental results.

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