Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg,13C and17O)-Reference-Cited by-同舟云学术

Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg,13C and17O)

Published:2016 Issue:3 Volume:18 Page:1537-1550
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Flórez Edison¹²³⁴,Maldonado Alejandro F.⁵⁶⁷⁸⁹,Aucar Gustavo A.⁵⁶⁷⁸⁹,David Jorge¹⁰¹¹³⁴,Restrepo Albeiro¹²³⁴

Affiliation:

1. Instituto de Química

2. Universidad de Antioquia UdeA

3. Medellín

4. Colombia

5. Physics Department

6. Natural and Exact Science Faculty

7. Northeastern University of Argentina and Institute of Modelling and Innovation on Technology

8. IMIT

9. Corrientes

10. Departamento de Ciencias Físicas

11. Universidad EAFIT

Abstract

Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH₃Hg⁺) and up to three water molecules.

Funder

Universidad de Antioquia

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP04826E

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