A small gaussian basis set for non-empirical all-electron SCF calculations on iodine compounds

✍ Scribed by Bernd M. Rode

• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 433 KB
• Volume: 27
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)90220-6

✦ Synopsis

A small gaussian lobe basis is given for MO SCF calculations on iodine compounds within reasonable computing times. The reliability of the calculations is tested by a comparison of the calculated with the experimental X-ray fluorescence spectrum of iodine. The agreement of both, as well as the correspondence of calculated and experimental physical properties of diatomic compounds, indicate the basis to be suitable for a quantum chemical treatment of larger molecules containing this element.