Premium
Second‐order polarization propagator calculations of dynamic dipole polarizabilities and C 6 coefficients
Author(s) -
Sauer Stephan P. A.,
Diercksen Geerd H. F.,
Oddershede Jens
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560390504
Subject(s) - polarizability , propagator , dipole , polarization (electrochemistry) , chemistry , formalism (music) , random phase approximation , basis set , physics , computational chemistry , atomic physics , quantum electrodynamics , quantum mechanics , molecule , visual arts , art , musical , density functional theory
The frequency‐dependent dipole polarizability, α( E ), is calculated using the second‐order polarization propagator approximation ( SOPPA ). We have shown how to express α( E ) as a function of E 2 and thus obtained a form of α( E ) that can be used to compute C 6 ‐coefficients without invoking complex arithmetic. For He we find that SOPPA recovers a large fraction of the correlation contribution for all frequencies, whereas for H 2 where the correlation contributions are much smaller and also basis set‐dependent, we find a less definite trend of SOPPA relative to RPA .
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom