Theoretical Prediction of Nuclear Magnetic Shielding Constants of Acetonitrile
Gauge invariant shielding constants calculations of ?H, ?C, and ??N were calculated for acetonitrile in the gas and liquid phases. Dierent basis sets as well as dierent ab initio and DFT methods were tested to select a time-ecient level of theory with reasonable accuracy. The eect of nuclear motion...
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| Format: | Others |
| Language: | en_US |
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Virginia Tech
2017
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| Online Access: | http://hdl.handle.net/10919/76769 http://scholar.lib.vt.edu/theses/available/etd-05162012-072735/ |