Mindless Chemistry

Bera, Partha P.; Sattelmeyer, Kurt W.; Saunders, Martin; Schaefer, Henry F.; Schleyer, Paul v. R.

doi:10.1021/jp057107z.s001

jp057107z_si_001.pdf (141.83 kB)

Mindless Chemistry

Version 2 2023-04-10, 12:33

Version 1 2016-05-05, 05:06

journal contribution

posted on 2023-04-10, 12:33 authored by Partha P. Bera, Kurt W. Sattelmeyer, Martin Saunders, Henry F. Schaefer, Paul v. R. Schleyer

Applications of an automated stochastic search procedure for locating all possible minima with a given composition are illustrated by the pentatomic molecules BCNOS, CAlSiPS, C₄B^-, C₄Al^-, and CBe₄^2-, as well as by C₆Be, the C₆Be^2- dianion, and C₆H₂. All previously identified minima were reproduced, and many new structures, often with nonintuitive geometries, were found.