ISSN:
1432-2234
Keywords:
Dipole moments of CuH, AgH, AuH
;
Electron correlation effects
;
Relativistic effects
;
Polarized basis sets
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The first-order polarized basis sets of the coinage metal atoms have been used to perform high-level-correlated calculations of the dipole moment in the series of the MeH (Me=Cu, Ag, Au) molecules. The relativistic effects were accounted for by using the quasirelativistic approach based on the mass-velocity and Darwin terms in both the SCF HF and correlated level approximations. The non-relativistic coupled cluster calculations with complete treatment of one- and two-body clusters and perturbative correction for the three-body terms (CCSD(T) predict the following sequence of the dipole moment data: 1.13 a.u. for CuH, 1.35 a.u. for AgH, and 1.21 a.u. for AuH. Upon including the relativistic correction the calculated dipole moments turn out to be 1.05 a.u. for CuH, 1.14 for AgH, and 0.64 a.u. for AuH. The influence of the electron correlation and relativistic effects on the electronic distribution in the MeH molecules is discussed. A comparison of calculations with different number of explicitly correlated electrons gives an approximate scheme for the estimation of the core polarization/correlation contribution.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01125950
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