Calculations of potential surfaces of intramolecular rearrangements AOH→HAO in Li, Be and B hydroxides

Presented are results of ab initio calculations of potential surface (PS) and minimum energetic way (MEW) of single-type regroupings BeOH+→HBeO+; BeOH→HBeO; BeOH-→HBeO- of PS sections in the vicinity of AOH and HAO isomers in lithium hydroxides, as well as BOH. Calculations of all the systems considered are carried out with an aid of the IBMOL-5 program using the same basic sets. Potential curves Esub(total) and internuclear distances Rsub(OH) along MEW regroupings HBe+→BeOH+, HBeO→BeOH, HBeO-→BeOH- are presented. Optimized geometric and energetic characteristics of hydroxide isomers of the second period elements are also given. It is shown, that among Be hydroxides four isomers can be considered stable: BeOH, HBeO; BeOH+ and HBeO-. The HBeO+ isomer is low stable to the O atom separation, and BeOH- - to electron separation