TY - JOUR
T1 - Asymptotic exchange energies for H2
AU - Burrows, B. L.
AU - Dalgarno, A.
AU - Cohen, M.
PY - 2012/11/30
Y1 - 2012/11/30
N2 - An analytical approximation of the asymptotic exchange energy of two interacting hydrogen atoms is obtained. This approximation depends only on functions of the internuclear distance R, which remain bounded as R→ and is derived using the Herring-Holstein surface-integral technique. It is found that, for large R, the exchange energy is O(R3exp(-2R)) in contrast to earlier approximations of O(R2.5exp(-2R)). Our result is similar to the classic Heitler-London expression without the unphysical term O(R3ln(R)exp(-2R)).
AB - An analytical approximation of the asymptotic exchange energy of two interacting hydrogen atoms is obtained. This approximation depends only on functions of the internuclear distance R, which remain bounded as R→ and is derived using the Herring-Holstein surface-integral technique. It is found that, for large R, the exchange energy is O(R3exp(-2R)) in contrast to earlier approximations of O(R2.5exp(-2R)). Our result is similar to the classic Heitler-London expression without the unphysical term O(R3ln(R)exp(-2R)).
UR - http://www.scopus.com/inward/record.url?scp=84870433482&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.86.052525
DO - 10.1103/PhysRevA.86.052525
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AN - SCOPUS:84870433482
SN - 1050-2947
VL - 86
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 5
M1 - 052525
ER -