BIPOLAR EXPANSION FOR R12NYLM(THETA12, PHI12)

被引:31
作者
KAY, KG
TODD, HD
SILVERSTONE, HJ
机构
[1] Department of Chemistry, Johns Hopkins University, Baltimore
关键词
D O I
10.1063/1.1672353
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Explicit formulas for the radial functions Vnι 1ι2ι3ι(r1, r 2, R) in the bipolar expansion for r12nYι m(δ12, Φ12), r12 nYιm(δ12, Φ12) = ∑(2λ+1)1/2(2l3+1)1/2c λ(lm;l1m1)cιs(λ, m-m1; l2m2) × Yι1 m1 (δ1, Φ1) Yι2 m2(δ2, Φ2) Yι8 m-m1-m2(δR, ΦR) V(n) ι1ι2ι3ι(r1, r2, R), where r12=r1-r2-R, are derived with the use of the theory of generalized functions andFourier transforms. When n≤-4 and n-l is odd, there are delta-function terms. In this approach the delta-function terms and the four-region form of the expansion are obtained from a single, unified formula valid in all regions. Recurrence formulas for the V (n)ι1ι2ι3ι are given.
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页码:2363 / +
页数:1
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