ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Calculations are reported of X3zz,zz,z,z(-iω;iω,0,0), X3zz,zz,x,x(-iω;iω,0,0), X3zzz,z,z,z(-iω;iω,0,0), X4zz,z,z,z,z(-iω;iω,0,0,0), and X4zz,x,x,z,z(-iω;iω,0,0,0) for H and He. These are the independent components of the atomic (quadrupole)2-(dipole)2, (octupole)-(dipole)3, and (quadrupole)-(dipole)4 hyperpolarizability tensors for an imaginary frequency iω. The first three quantities have been used for the determination of the R-8 dispersion contribution to the H-H, H-He, and He-He collision-induced pair polarizability functions. The last two quantities will be needed in future calculations of the leading order (R-7) dispersion contributions to the collision-induced first hyperpolarizability (β) for the H-He pair. The calculations were based on sum-over-states formulations with near-exact wave functions for H and highly accurate explicitly electron-correlated wave functions for He. For this reason we believe them to be of benchmark quality. © 1996 John Wiley & Sons, Inc.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
