The Cr2 potential energy curve studied with multiconfigurational second-order perturbation theory

✍ Scribed by K. Andersson; B.O. Roos; P.-Å. Malmqvist; P.-O. Widmark

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 741 KB
• Volume: 230
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)01183-4

✦ Synopsis

The potential energy curve of the Crz ground state has been obtained by multiconfigurational second-order perturbation theory. In this study 6-8 singularities appear in the potential curve for bond distances ranging from 1.5 to 2.2 A. However, these singularities are weak enough to allow the determination of approximate spectroscopic constants. By employing a large atomic natural orbital (ANO) basis set of the size Ss7p6d4f and by including 3s, 3p correlation effects and relativistic corrections, the following values were obtained (experimental data within parentheses): equilibrium bond length r, = 1.7 1 8, ( 1.68 A), harmonic vibrational frequency c&=625 cm-' (481 cm-') and dissociation energy D,= 1.54 eV (1.44+0.06 eV).