Studies in molecular dynamics. X. Corrections to the augmented van der waals theory for the square well fluid

The Journal of Chemical Physics

Volumn 56, Issue 6, 1972, Pages 3030-3037

  Alder, B J ^a   Young, D A ^a   Mark, M A ^a,b  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^b STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 36849096268     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (60)

1. We shall assume that experimental transition intensities for the molecule in question either do not exist or are not reliable. In the case where certain of these are known, the so-called wave-function expansion of
2. One often sees in the literature the transition probability written as [formula omitted] where the first term is independent of the initial and final rotational quantum number.
3. A polynomial of degree four is sufficiently flexible to represent all dipole-moment functions except those which exhibit a pathological number of oscillations in the vicinity of [formula omitted] In the case of most diatomic molecules this is fortunately not expected to occur (see Ref. 2).
4. We used the RKR program initially developed by J. Kasper and first described by
5. This value is obtained by first fitting the results of Rothstein (Ref. 33) for [formula omitted] to a two-term power series in [formula omitted] and then extrapolating to [formula omitted]
6. Unfortunately, due to the limited applicability of presentday techniques for obtaining error bounds to expectation values (Refs. 20–23), we are unable to obtain by a rigorous method useful error limits to the Brown-Shull dipole-moment function.
7. We likewise neglect any possible Born-Oppenheimer breakdown leading to different dipole-moment functions for the different isotopes (Ref. 10).
8. We have used the IBM-supplied Mathematical Programming System MPS-360 package.
9. See