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- Title
Cyclic-N3. I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A2/2B1 conical intersection.
- Authors
Babikov, Dmitri; Zhang, Peng; Morokuma, Keiji
- Abstract
A sophisticated adiabatic ground electronic state potential energy surface for a pure nitrogen ring (cyclic-N3) molecule is constructed based on extensive high-level ab initio calculations and accurate three-dimensional spline representation. Most of the important features of the potential energy surface are presented using various reduced dimensionality slices in internal hyperspherical coordinates as well as full dimensional isoenergy surfaces. Very significant geometric phase effects are predicted in the spectra of rotational-vibrational states of cyclic-N3.
- Publication
The Journal of chemical physics, 2004, Vol 121, Issue 14, p6743
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.1780158