Related Experiment Video
Updated: Jun 27, 2026

1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions
Published on: October 10, 2016
Potential energy surfaces for the 1 (4)A('), 2 (4)A(') 1 (4)A(") and 2 (4)A(") states of Li(3)
Xuan Li1, Daniel A Brue, Gregory A Parker
1Homer L. Dodge Department of Physics and Astronomy, University of Oklahoma, Norman, Oklahoma 73072, USA. li@nhn.ou.edu
Abstract:
Global potential energy surfaces for the 1 (4)A('), 2 (4)A('), 1 (4)A("), and 2 (4)A(") spin-aligned states of Li(3) are constructed as sums of a diatomics-in-molecules (DIM) term plus a three-body term. The DIM model, using a large basis set of 15 (4)A(") and 22 (4)A(') states, is used to obtain a "mixed-pairwise additive" contribution to the potential. A global fit of the three-body terms conserves the accuracy of the ab initio points of a full configuration-interaction calculation. The resulting fit accurately describes conical intersections for both the 1 (4)A(') and 2 (4)A(') surfaces with a root-mean-square (rms) deviation of 5.4x10(-5) hartree in D(infinityh) geometries and 1.2x10(-4) hartree in C(infinityv) geometries. The global fit appears to be quantitatively correct with a rms deviation of 1.8x10(-4)hartree for 1 (4)A('), 9.2x10(-4) hartree for 2 (4)A('), 2.5x10(-4) hartree for 1 (4)A("), and 5.1x10(-4) hartree for 2 (4)A("). A possible diabolic conical intersection, also called an accidental degeneracy, in C(2v) geometries, indicating a seam of conical intersections in C(s) geometries, is also found in ab initio calculations for A(2) states. As shown in this example, the DIM procedure can be optimized to describe the geometric phase and nonadiabatic effects in multisurface potentials.
More Related Videos
09:00Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
07:55Elemental-sensitive Detection of the Chemistry in Batteries through Soft X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering
Published on: April 17, 2018
Related Concept Videos
The Energies of Atomic Orbitals
Molecular Orbital Theory II
Force and Potential Energy in One Dimension
Electron Orbital Model
Hybridization of Atomic Orbitals I
π Molecular Orbitals of the Allyl Cation and Anion