Properties of pyridine and pyrazine from ab initio molecular orbital wave functions

✍ Scribed by Tae-Kyu Ha; Chester T. O'Konski

• Book ID: 104578313
• Publisher: John Wiley and Sons
• Year: 1973
• Tongue: English
• Weight: 516 KB
• Volume: 7
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560070314

✦ Synopsis

Abstract

Various molecular properties have been calculated for pyridine and pyrazine from Gaussian lobe ab initio SCF molecular wave functions. Values are compared with available experimental data. In general, agreement is satisfactory with the exception of the rather sensitive asymmetry parameter of the quadrupole coupling tensor. The distributions of total electronic charge, and of selected molecular orbitals have been displayed as plots of the charge density contours in two dimensions.