Add to ORKGAuthor Institution: Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973-5000; Department of Mathematics and Computer Science, Emory University,; Atlanta, Georgia 30322We have explored the ground-state potential energy surface for HO$_3$ using the HCTH/aug-cc-pVTZ DFT method. Results show that there are two stable isomers, trans-HO$_3$ and cis-HO$_3$, with respect to the OH + O$_2$ dissociation limit. The binding energies are predicted to be 6.68 kcal/mole (D$_0$) for trans-HO$_3$ and 5.62 kcal/mole for cis-HO$_3$. The isomerisation barrier height is only 2.02 kcal/mole from the trans- isomer to the cis- one. The central O-O bond length is obtained as 1.6299 \AA \, in trans-HO$_3$ or 1.5958 \AA \, in cis-HO$_3$. A gl...
The parametric 2-electron reduced density matrix (2-RDM) method employing the M functional [Mazziott...
New potential energy surfaces (PES) have been constructed for H2+–He using a reproducing kernel Hilb...
The H_3 system is the simplest triatomic neutral molecular species. It possesses only three electron...
To provide an in-depth understanding of the HO3 radical and its dissociation to OH + O2, a six-dimen...
The authors report extensive high-level ab initio studies of the first excited (Ã A2 \u27) state of ...
http://www.sciencedirect.com/science/article/B6TFN-428FKHK-X/1/8c29a614bc84f3a98a0b9cc8a2afcbe
Author Institution: Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323...
Density of states (DOS) in both bound and unimolecular dissociation regime for HO system have been c...
The classical dynamics and rates of isomerization and dissociation of HO2 have been studied using tw...
Author Institution: Institute for Theoretical Chemistry, Department of Chemistry, University of Texa...
Author Institution: Institute for Theoretical Chemistry, Department of Chemistry, University of Texa...
Quantum chemical calculations have been carried out to investigate the structure and stability of 1:...
In a previous paper (G. Osmann et al. J. Mol. Spectrosc. 197, 262 (1999)] we calculated ab initio th...
Recent a b i n i t i o calculations have focused on the minimum energy path region of this surface [...
International audienceEight different six-dimensional potential energy functions for the electronic ...
The parametric 2-electron reduced density matrix (2-RDM) method employing the M functional [Mazziott...
New potential energy surfaces (PES) have been constructed for H2+–He using a reproducing kernel Hilb...
The H_3 system is the simplest triatomic neutral molecular species. It possesses only three electron...
To provide an in-depth understanding of the HO3 radical and its dissociation to OH + O2, a six-dimen...
The authors report extensive high-level ab initio studies of the first excited (Ã A2 \u27) state of ...
http://www.sciencedirect.com/science/article/B6TFN-428FKHK-X/1/8c29a614bc84f3a98a0b9cc8a2afcbe
Author Institution: Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323...
Density of states (DOS) in both bound and unimolecular dissociation regime for HO system have been c...
The classical dynamics and rates of isomerization and dissociation of HO2 have been studied using tw...
Author Institution: Institute for Theoretical Chemistry, Department of Chemistry, University of Texa...
Author Institution: Institute for Theoretical Chemistry, Department of Chemistry, University of Texa...
Quantum chemical calculations have been carried out to investigate the structure and stability of 1:...
In a previous paper (G. Osmann et al. J. Mol. Spectrosc. 197, 262 (1999)] we calculated ab initio th...
Recent a b i n i t i o calculations have focused on the minimum energy path region of this surface [...
International audienceEight different six-dimensional potential energy functions for the electronic ...
The parametric 2-electron reduced density matrix (2-RDM) method employing the M functional [Mazziott...
New potential energy surfaces (PES) have been constructed for H2+–He using a reproducing kernel Hilb...
The H_3 system is the simplest triatomic neutral molecular species. It possesses only three electron...