Nature of M-Ng interaction in the MNg42+ (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations
Institute for Computational Materials Science, School of Physics
and Electronics, Henan University, Kaifeng, 475004, P.R. China
a e-mail: firstname.lastname@example.org
Received in final form: 18 April 2011
Published online: 17 August 2011
Quantum chemical calculations of the structure and stability of MNg42+ (M = Cu, Ag and Au; Ng = He and Ne) series at the CCSD(T) theoretical level are performed. The interaction mechanism is investigated using the natural bond orbital (NBO) and electron density analyses. The analyses of the electron density show the weak electrostatic interaction in the system.
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2011