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Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals

โœ Scribed by Akihiro Ito; Hiroki Miyajima; Kazunari Yoshizawa; Kazuyoshi Tanaka; Tokio Yamabe


Book ID
117541252
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
240 KB
Volume
85
Category
Article
ISSN
0379-6779

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Ab initio Study of Electronic Structure
โœ Jing Shang; Jianguo Zhang; Tonglai Zhang; Yuanjie Shu; Shaowen Zhang; Huisheng H ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 120 KB

Density functional method was applied to study 1,5-diamino-1,2,3,4-tetrazole (DAT, CH 4 N 6 ) in both gaseous and bulk states. The banding and electronic structures of crystalline have been investigated at DFT-B3LYP/ 6-311G\*\* level of theory. Relaxed crystal structure compares well with experiment