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Ab initio investigation of half-metal state in zinc-blende MnSn and MnC

โœ Scribed by Jia Li; Yangxian Li; Xuefang Dai; Heyan Liu; Xiao Yu


Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
202 KB
Volume
403
Category
Article
ISSN
0921-4526

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Ab initio MO investigations of molecular
โœ Jiro Abe; Nobukatsu Nemoto; Yu Nagase; Yasuo Shirai ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 357 KB

The molecular structure in the first excited state of the simplest heterocyclic pyridinium betaine, (l-pyridinio)benzimidazolate, was investigated through ab initio molecular orbital calculations. The central C-N bond shortens to a nearly double bond character in contrast to the case for the ground