✦ LIBER ✦

An ab initio effective hamiltonian method applied to a relativistic molecule, AgH

✍ Scribed by S. Katsuki

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 342 KB
Volume: 165
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)87034-o

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✦ Synopsis

An ab initio effective Hamiltonian method for valence electron calculations, where the core-valence interactions and the relativistic effects are expressed in the spectral representation and not in the traditional local potential form is applied to the relativistic molecule AgH. The calculated bond length of 1.702 au, which is 2.5% shorter than the nonrelativistic value, compares well with the Lee-McLean Dirac-Hartree-Fock result of 1.70 au.