Vector algebra and molecular symmetry: a tribute to Professor Josiah Willard Gibbs

作者：Tasi Gyula^*; Nagy Gyevi Laszlo; Tobias Roland; Tasi Tamas S

来源：Journal of Mathematical Chemistry, 2013, 51(8): 2187-2195.

DOI：10.1007/s10910-013-0207-y

• Molecular symmetry
• Symmetry elements and operations
• Point group
• Framework group
• Vector algebra
• FORTRAN Language

Vector algebra, as developed by Josiah Willard Gibbs, is much simpler than matrix or tensor algebra, therefore, it is more suitable to introduce the students of chemistry into the wonderful world of molecular symmetry. A program based on elementary vector algebra has been written to determine all symmetry elements and symmetry operations of rigid molecular structures. The program also contains data for 57 point groups common in chemistry. Therefore, it automatically supplies the particular point group to which the structure belongs. Since the locations of the nuclei related to the symmetry elements are also revealed by the program, even the detailed notation of the framework group of the molecular structure can be deduced. The program can be a great help in determining the symmetries of the normal modes of vibration, too.