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Transcription of the results of quantum chemical calculations in terms of the classical notion of molecular structures: The cases of some small carbonyls in the ground and excited states

โœ Scribed by C Medhi; S P Bhattacharyya


Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
1997
Tongue
English
Weight
487 KB
Volume
109
Category
Article
ISSN
0253-4134

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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