Literature DB >> 21923085

Ab initio investigation of the hydration of the tetrahedral perchlorate, perbromate, selenate, arsenate, and vanadate anions.

Cory C Pye1, Victoria E J Walker.   

Abstract

The geometries, energies, and vibrational frequencies of various isomers of XO(4)(m-)(H2O)n, x = Cl, Br, Se, As, V; n = 0-6, m = 1-3 are calculated at various levels up to MP2/6-31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared where available.

Entities:  

Year:  2011        PMID: 21923085     DOI: 10.1021/jp204783g

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  1 in total

1.  Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.

Authors:  A Dominic Fortes; Dario Alfè; Eduardo R Hernández; Matthias J Gutmann
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2015-05-26
  1 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.