A comparative calculation on excited state energies of some conjugated hydrocarbons

✍ Scribed by Debashis Mukherjee

• Book ID: 104578469
• Publisher: John Wiley and Sons
• Year: 1974
• Tongue: English
• Weight: 358 KB
• Volume: 8
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560080211

✦ Synopsis

Abstract

The energies of the single‐configuration lowest π – π* singlet and triplet states of some conjugated hydrocarbons have been calculated by the MC‐SCF method using the conjugate‐gradient technique of minimisation. The results are compared with those calculated by other methods currently in use, like (a) single‐configuration calculation with V~N−1~ potential for virtual orbitals; (b) CI calculation involving singly excited states; and (c) TDHF method. It has been concluded that the results for the MC‐SCF method are very good, considering that only a single open‐shell configuration is involved.