✦ LIBER ✦
FORTRAN routine to compute Born–Oppenheimer potential energy curves directly from spectroscopic data
✍ Scribed by Franco Battaglia; Emilio Gallicchio
- Book ID
- 102880794
- Publisher
- John Wiley and Sons
- Year
- 1993
- Tongue
- English
- Weight
- 635 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A computer program that calculates Bornappenheimer potential energy curves of diatomic molecules directly from spectroscopic data is presented. Rather than performing the usual preliminary fitting of the experimental data to a single polynomial in the variable ( v + l/Z), where v is the vibrational quantum number, the program contains an accurate built-in interpolation routine by which each experimental input point belongs to its own polynomial. The program is tested on the ground state of the H2 molecule and results are compared with the most accurate ab initio calculations available.