Vibrational spectroscopy investigation using ab initio and density functional theory on flucytosine
β Scribed by S. Seshadri; S. Gunasekaran; S. Muthu; S. Kumaresan; R. Arunbalaji
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 241 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0377-0486
- DOI
- 10.1002/jrs.1808
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
## Abstract __Ab initio__ and density functional theory (DFT) calculations were performed for obtaining fundamental vibrational frequencies of methylamine, CH~3~NH~2~, and its deuterated variants CH~3~ND~2~, CD~3~NH~2~, and CD~3~ND~2~. The calculations were carried out using the CCSD(T) coupled clu