Analysis of different computational treatments of highly strained molecules Academic Article uri icon

abstract

  • The structures, vibration frequencies and bond orders of tetrahedrane and its aza analogues have been calculated and compared at several different computational levels, two of which include correlation contributions. The STO-3G basis is found to produce remarkably good geometries. For each type of bond, the same trend in bond orders is obtained at each computational level. © 1989.

author list (cited authors)

  • Seminario, J. M., & Politzer, P.

citation count

  • 14

complete list of authors

  • Seminario, Jorge M||Politzer, P

publication date

  • June 1989