High symmetries in quantum chemistry

✍ Scribed by W. Byers Brown

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 441 KB
• Volume: 136
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)80429-3

✦ Synopsis

A method of simplifying the solution of secular equations occurring in electronic structure, normal mode and nuclear spin state calculations for molecules possessing symmetry is illustrated by applying it to the x-electrons of the recently discovered Co, cluster. In contrast to the usual procedure, the method of reduction to characters does not require actual matrix realizations of the irreducible representations of the symmetry group but only the information contained in the character and multiplication tables. In the case of Cw it leads to explicit algebraic solutions for all the x-orbital energies.