A fast quadrature method for computing diatomic RKR potential curves
✍ Scribed by Joel Tellinghuisen
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 586 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
✦ Synopsis
Program obtainable from: CPC Program Library, Queen's Method of solution University of Belfast, N. Ireland (see application form in The fand g integrals are obtained by numerical integration, this issue) using a very efficient Gauss-Mehler quadrature with weight Computer: IBM 370/168;Installation: University of Chicago function (1_x)h/2 on the interval (-1,1) [21. For vibra-Computer Center, Chicago, Illinois 60637 tional levels having energy less than 80% of the dissociation Operating system: HASP/OS/MVT energy De, a 4-point quadrature typically yields an accuracy of 1 part in i0 7. Programming language used: FORTRAN IV High speed storage required: 9104 words. Restrictions on the complexity of the problem As written, the program computes the vibrational energy No. of bits per word: 32 G(v) and rotational constant B(u) from the conventional Overlay structure: None polynomial expressions for these quantities, with the ex-No. of magnetic tapes required: None pansion parameters provided as input. However, the appropriate function routines could be modified easily to include, Other peripherals used: Card reader, line printer, card punch for example, a mode for interpolating on the raw spectro-No. of cards in combined program and test deck: 251 scopic quantities.