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Compliant fields for molecular interactions I: Lithium cation with carbonyl donors
- Source :
- Proceedings / Indian Academy of Sciences. 91
- Publication Year :
- 1982
- Publisher :
- Springer Science and Business Media LLC, 1982.
-
Abstract
- Thecndo/Force method has been employed in the determination of quadratic potential functions for the complexes of lithium cation with formaldehyde and formamide. The O, Li+ stretching frequency and the COLi+ bending frequencies have been estimated after scaling, the stretching and stretch-stretch elements of the force constant matrix. The transferability of the donor potential function to the complex has been verified.
Details
- ISSN :
- 03700089
- Volume :
- 91
- Database :
- OpenAIRE
- Journal :
- Proceedings / Indian Academy of Sciences
- Accession number :
- edsair.doi...........818a06e3370abed1e83c15cbfc30590a