Consistent modifications of SINDO1: II. Applications to first- and second-row elements

✍ Scribed by Ahlswede, Bernd; Jug, Karl

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 162 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19990430)20:6<572::aid-jcc2>3.0.co;2-1

✦ Synopsis

A statistical evaluation of ground state properties for first-row and second-row elements is presented. The present version MSINDO is compared with the previous version SINDO1 and other standard semiempirical methods. Significant improvements are achieved for heats of formation, bond lengths, bond angles, and ionization energies by MSINDO, which is now again competitive with other semiempirical methods. An extrapolation to bulk properties is given for ionic clusters of NaCl and MgO to demonstrate the transferability of the parameterization to large systems. Improvements for the electronic structure of compounds containing second-row elements are demonstrated with the MO diagram of an NaCl cluster with an F-center defect.