On the application of conventional quantum chemistry methods of computation to states perturbed by the continuous spectrum

✍ Scribed by Cleanthes A. Nicolaides

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 232 KB
• Volume: 71
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)71:2<209::aid-qua10>3.0.co;2-p

✦ Synopsis

The suitability for calculating accurately electron affinities positive or .

Ž. negative of the QCISD T , of the B3LYP density functional, and of similar methods is examined critically, using as examples the B y 3 P, 1 D, and Be y 2 P states discussed w Ž .x recently by Bauschlicher Int. J. Quantum Chem. 66, 285 1998 . It is pointed out that for negative ion states above the threshold the framework of their calculation must be based on theory which accounts correctly for the contribution of the open channels.