EVALUATION OF HIGH-ORDER JWKB PHASE INTEGRALS

被引:21
作者
BARWELL, MG
LEROY, RJ
PAJUNEN, P
CHILD, MS
机构
[1] UNIV WATERLOO,GUELPH WATERLOO CTR GRAD WORK CHEM,WATERLOO N2L 3G1,ONTARIO,CANADA
[2] OXFORD UNIV,DEPT THEORET CHEM,OXFORD OX1 3TG,ENGLAND
关键词
D O I
10.1063/1.438618
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
Two simple and reliable quadrature procedures for evaluating JWKB phase integrals of the form ∮dr f(r)/[E-U(r)]k + 1/2 for integer k > 0 and any smooth potential U(r) are derived, tested, and compared. Their development allows calculations based on the higher-order JWKB quantization conditions to be done with virtually the same ease now associated with use of the first-order approximation. Applications to date include calculation of two-term and three-term (i.e., third- and fifth-order) JWKB eigenvalues and the direct calculation of diatomic molecule centrifugal distortion constants for both analytic and numerical potential energy functions. © 1979 American Institute of Physics.
引用
收藏
页码:2618 / 2623
页数:6
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