Computation of static quantum triplet structure factors of liquid para-hydrogen

• Published in: The Journal of chemical physics Vol. 149; no. 12; pp. 124507 - 124520
• Main Author: Sesé, Luis M.
• Format: Journal Article
• Language: English
• Published: United States 28.09.2018
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.5048929

The instantaneous and centroid triplet structure factors, S(3)(k1,k2), of liquid (one-center) para-hydrogen are computed on the crystallization line for temperatures T/K ≤ 33. The focus is on salient equilateral and isosceles features, and the methods utilized are path integral Monte Carlo (PIMC) simulations and Ornstein-Zernike (OZ) integral equations, which involve Jackson-Feenberg convolution (JF3) and other distinct closures. Long path integral simulation runs are carried out in the canonical ensemble, so as to obtain sufficiently accurate direct PI triplet results. Conclusions are drawn regarding general triplet structure features and the role and usefulness of the OZ closures. The equilateral features are studied in more detail, and one finds that (a) PIMC results point to the existence of regularity in the centroid main peak amplitudes; (b) some of the studied closures give qualitative descriptions for wave numbers below k ≈ 1 Å−1, but they all fail to describe the main peak amplitude regions (1.75 < k/Å−1 < 2.5); and (c) JF3 plays the role of a limit closure that is valid for increasing wave numbers (k ≥ 2.6 Å−1). In addition, representative isosceles PI features turn out to be reasonably bounded (within Δk = 0.1 Å−1) by those of some closures.