TY  - JOUR
AU  - Scott, T. C.
AU  - Aubert-Frécon, M.
AU  - Andrae, D.
AU  - Grotendorst, J.
AU  - Morgan III, J. D.
AU  - Glasser, M. L.
TI  - Exchange Energy for Two-Active-Electron Diatomic Systems Within the Surface Integral Method
JO  - Applicable algebra in engineering, communication and computing
VL  - 15
SN  - 0938-1279
CY  - Berlin
PB  - Springer
M1  - PreJuSER-41804
SP  - 101 - 128
PY  - 2004
N1  - Record converted from VDB: 12.11.2012
AB  - We have analyzed and reduced a general (quantum-mechanical) expression for the atom-atom exchange energy formulated as a five-dimensional surface integral, which arises in studying the charge exchange processes in diatomic molecules. It is shown that this five-dimensional surface integral can be decoupled into a three-dimensional integral and a two-dimensional angular integral which can be solved analytically using a special decomposition. Exact solutions of the two-dimensional angular integrals are presented and generalized. Algebraic aspects, invariance properties and exact solutions of integrals involving Legendre and Chebyshev polynomials are also discussed.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000224435700002
DO  - DOI:10.1007/s00200-004-0156-6
UR  - https://juser.fz-juelich.de/record/41804
ER  -