| dc.contributor.author | Roy, Ram Kinkar | |
| dc.date.accessioned | 2021-10-12T11:39:53Z | |
| dc.date.available | 2021-10-12T11:39:53Z | |
| dc.date.issued | 1997 | |
| dc.identifier.uri | https://pubs.acs.org/doi/abs/10.1021/jp970431c | |
| dc.identifier.uri | http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2760 | |
| dc.description.abstract | The recently proposed local hard−soft acid−base principle characterizes the reactive centers of two systems on the basis of equal Fukui functions or/and equal local softnesses. We make a quantum chemical study of this principle using ab initio and density functional calculations in cases where the global softnesses of the reacting systems are different. We consider reactions of a dimer cluster model of faujasite X-type zeolite with the probe molecules CO, NH3, and H2O. | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | ACS | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | Cluster chemistry | en_US |
| dc.subject | Zeolites | en_US |
| dc.subject | Molecular interactions | en_US |
| dc.title | The Local Hard−Soft Acid−Base Principle: A Critical Study | en_US |
| dc.type | Article | en_US |
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