Atomdiat2 and Genpot: Adaptations of Atomdiat for the Ro-vibrational Levels of Any Floppy Triatomic Using a General Potential Function

Other machines on which the adaption has been tested: CRAY-i Other machines on which the adaption has been tested: CRAY-i and 1BM4341/2 No. of bits in a byte: 8 No. of bits in a byte: 8 No. of lines required to effect adaptation: 190 No. of lines required to effect adaptation: 215 Additional keywords: spherical oscillator functions . Additional keywords: Gauss—Legendre quadrature, isotopic substitution Nature ofphysical problem ATOMDIAT2 solves the ro-vibrational problem for an atom Nature ofphysical problem (1)—diatom system (2—3) for which the linear 213 structure is GENPOT generalises ATOMDIAT [1] or ATOMDIAT2 [2] so significant. that the ro-vibrational states may be obtained for any triatomic potential function, not just one fitted in Legendre polynomials. Method of solution It can also be used to perform shifts of a potential fitted as a Spherical oscillator-like functions are used for the R-coordinate Legendre expansion caused by isotopic substitution [3]. basis [2]. An option allowing the problem to be embedded along r is also included. Method of solution GENPOT uses Gauss—Legendre quadrature to obtain a References Legendre expansion for each R and r [4]. [1] J. Tennyson, Comput. Phys. Commun. 29 (1983) 307. [2] J. Tennyson and B.T. Sutcliffe, J. Mol. Spectr. 101 (1983) References 71 [1] J. Tennyson, Comput Phys. Commun. 29 (1983) 307. [2] J. Tennyson, this article, first adaptation. [3] W.-K. Liu, J,E. Grabenstetter, R.J. LeRoy and F.R. McCourt, J. Chem. Phys. 68 (1978) 5028. [4] J. Tennyson and B.T. Sutcliffe, J. Mol. Spectr. 101 (1983) 71.