TY - JOUR
T1 - Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules
AU - Truhlar, Donald G.
AU - Alden Mead, C.
PY - 2003/9/1
Y1 - 2003/9/1
N2 - A principle which should prove useful in computations of couled potential energy surfaces was proposed. In particular, a theorem where U1 and U2 were adiabtic electronic energy levels, with U2 the higher level by convention was proved. This paper proves a theorem which says that when one encounters a local minimum of the gap between two potential energy surfaces, almost always it was the shoulder of a conical intersection.
AB - A principle which should prove useful in computations of couled potential energy surfaces was proposed. In particular, a theorem where U1 and U2 were adiabtic electronic energy levels, with U2 the higher level by convention was proved. This paper proves a theorem which says that when one encounters a local minimum of the gap between two potential energy surfaces, almost always it was the shoulder of a conical intersection.
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U2 - 10.1103/PhysRevA.68.032501
DO - 10.1103/PhysRevA.68.032501
M3 - Article
AN - SCOPUS:64349101422
SN - 1050-2947
VL - 68
SP - 2
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 3
ER -