An effective computational approach to the calculation of the vibration-rotation spectra of triatomic molecules

✍ Scribed by B.T. Sutcliffe; S. Miller; J. Tennyson

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 699 KB
• Volume: 51
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(88)90063-x

✦ Synopsis

The results of some highly accurate non-empirical ro-vibrational calculations on H 2D~are reported including some for J 30 which are the first calculations to describe such a highly rotationally excited state. These results are obtained using an improved version of our algorithm. The method used is a variational one and is well adapted to execution on supercomputers. The computational characteristics of the performance the method on the CRAY Is and the CRAY XMP 48 are given.

'~Td: computer time required to diagonalise matrix and obtain lowest 20 eigenvalues, for CRAY is runs, and lowest 47 eigenvalues, for CRAY-XMP 48 run.