INDO parameters for the elements of the I and II transition rows

✍ Scribed by O. V. Sizova; V. I. Baranovski

• Publisher: John Wiley and Sons
• Year: 1995
• Tongue: English
• Weight: 642 KB
• Volume: 16
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540160507

✦ Synopsis

It is shown that with the use of published one-center INDO parameters for transition metals M , it is not possible to reproduce experimental relative energies of the electronic states of M , M', and M 2 + accurately enough. Two new sets of INDO parameters for the elements of the I and I1 transition rows are developed. These parameters are obtained by the method which ensures that the calculated energy differences between atomic electron states are in agreement with the experimental data. The results of some molecular test calculations are presented.