Symmetry reduction of the RISM equation

✍ Scribed by H. Bertagnolli; I. Hausleithner; O. Steinhauser

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 322 KB
• Volume: 116
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)85195-2

✦ Synopsis

The minimum dimension of the RISM equation is determined by the number of chemically distinct atomic species. In this paper we have established sufficient conditions for the structure of the tb matrix to allow a reduction to this minimum dimension. These conditions are the invariance of row and column sums as well as their "commensurability". The main advantage of our method is an appreciable saving of core storage and computer time, since the really distinct elements have been projected out from the vast amount of identical matrix elements.