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A Theoretical Study of NH 4-and PH 4 -
| Content Provider | Semantic Scholar |
|---|---|
| Author | Matsunaga, Nikita |
| Copyright Year | 2017 |
| Abstract | The potential energy surfaces of ~and P~were investigated using ab initio electronic structure calculations. Additivity of correlation and basis set effects was used to estimate relative energies. The tetrahedral structures of N~and P~are predicted to be minima on the respective potential energy surfaces. Ab initio classical trajectory calculations were carried out in order to elucidate possible dissociation paths of tetrahedral ions. The dissociation barrier was estimated to be 32.5 kcaVmol for N~and 5.5 kcaVmol for p~-. Ionization potentials for the tetrahedral structures of N~and p~were calculated to be 0.39 and 0.32 eV, respectively. Disciplines Chemistry Comments Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 12773, doi:10.1021/ j100034a014. Copyright 1995 American Chemical Society. This article is available at Iowa State University Digital Repository: http://lib.dr.iastate.edu/chem_pubs/296 J. Phys. Chem. 1995, 99, 12773-1278 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1292&context=chem_pubs&httpsredir=1&referer= |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Ab initio quantum chemistry methods Basis set (chemistry) Copyright Electronic structure Energy, Physics Ions Maxima and minima NetHack Ninety Nine Potential energy surface |
| Content Type | Text |
| Resource Type | Article |
