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Second-order perturbation theory for the angular pair correlation function in molecular fluids

✍ Scribed by S. Murad; K.E. Gubbins; C.G. Gray

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 324 KB
Volume: 65
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)80155-4

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✦ Synopsis

Second-order Perrurb3tion theory is used fo calculate spherhi ixmnonic coefficients oi the rtn@nr pair correlation functiong(rwIw~) for a Iiquid in \ihich the molecules inreracr xxith ;\ pair porsnrial that is. the sum ot LennardJones and qwdrupotc-qu;ldrupoIr parts_ The r&or) is cumpsred with both moIecul;tr d) nxnics rcruits and xx irh the predictmns of rhc GHF = LIIXC, QHXC and fusr-ordrr perturbation thrwries Sewnd-order perturbation theory gires ewzellenr rc%dts for the harmonic coefficient g(214:r)_ but is poorer forx(121.r) andg(107.r).

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