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PubMed Publications| Keyword search (4,163 papers available) |  |
"Qadir K Timerghazin" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Further insight into the relaxation dynamics of photoexcited I-(H2O)n clusters | Qadir K Timerghazin | 12914436 CERMM |
| 2 | Accurate ab initio potential for the Na+...I* complex | Qadir K Timerghazin | 16438589 CERMM |
| 3 | Resonance description of S-nitrosothiols: insights into reactivity | Qadir K Timerghazin | 17616141 CERMM |
| 4 | Non-nuclear attractor of electron density as a manifestation of the solvated electron | Qadir K Timerghazin | 17705589 CERMM |
| 5 | Electronic structure of the acetonitrile and acetonitrile dimer anions: a topological investigation | Qadir K Timerghazin | 18154288 CERMM |
| 6 | Structure and stability of HSNO, the simplest S-nitrosothiol | Qadir K Timerghazin | 18327309 CHEMBIOCHEM |
| Title: | Accurate ab initio potential for the Na+...I* complex | ||||
| Authors: | Qadir K Timerghazin | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/16438589/ | ||||
| DOI: | 10.1063/1.2137691 | ||||
| Publication: | The Journal of chemical physics | ||||
| Keywords: | |||||
| PMID: | 16438589 | Category: | Date Added: | 2006-01-28 | |
| Dept Affiliation: |
CERMM
1 Centre for Research in Molecular Modeling and Department of Chemistry & Biochemistry, Concordia University, Montréal, Québec H4B 1R6, Canada. |
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Description: |
High-level ab initio calculations employing the multireference configuration interaction and coupled clusters methods with a correlation-consistent sequence of basis sets have been used to obtain accurate potential energy curves for the complex of the sodium cation with the iodine atom. Potential curves for the first two electronic Lambda-S states have very different characters: the potential for the 2pi state has a well depth of approximately 10 kcal/mol, while the 2sigma state is essentially... |
