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Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of H3+.
- Source :
-
Journal of Chemical Physics . 11/28/2014, Vol. 141 Issue 20, p1-13. 13p. 2 Charts, 13 Graphs. - Publication Year :
- 2014
-
Abstract
- We calculate the adiabatic Potential Energy Surfaces (PESs) and the Non-Adiabatic Coupling Terms (NACTs) for the three lowest singlet states of H+3 in hyperspherical coordinates as functions of hyperangles (θ and ɸ) for a grid of fixed values of hyperradius (1.5 ≤ ρ ≤ 20 bohrs) using the MRCI level of methodology employing ab initio quantum chemistry package (MOLPRO). The NACT between the ground and the first excited state translates along the seams on the θ - ɸ space, i.e., there are six Conical Intersections (CIs) at each θ (60° ≤ θ ≤ 90°) within the domain, 0 ≤ ɸ ≤ 2p. While transforming the adiabatic PESs to the diabatic ones, such surfaces show up six crossings along those seams. Our beyond Born-Oppenheimer approach could incorporate the effect of NACTs accurately and construct single-valued, continuous, smooth, and symmetric diabatic PESs. Since the location of CIs and the spatial amplitudes of NACTs are most prominent around ρ = 10 bohrs, generally only those results are depicted. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 141
- Issue :
- 20
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 99728301
- Full Text :
- https://doi.org/10.1063/1.4901986