The eigenstates of the matrix representation of the Dirac operator for c→∞ do not approach
their nonrelativistic counterparts in the same basis. This wrong “Schrödinger limit” is shown …

Publisher Summary This chapter discusses the basics of the relativistic theory of atomic and
molecular structure. The dominant role of the atomic nucleus in the isolated atom means that …

We describe a basis‐set‐expansion Dirac–Hartree–Fock program for molecules. Bond
lengths and harmonic frequencies are presented for the ground states of the group IV …

Presented in this paper, is a practical implementation of the use of the Wood–Boring
Hamiltonian [Phys. Rev. B 18, 2701 (1978)] in atomic and molecular ab initio core model …

Quantum mechanics and the theory of relativity are two of the most basic theories in modern
physics. In the beginning of the nineteenth century it was clear that a wealth of new, reliable …

An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto
small copper clusters has been performed by using density functional theory with the …

Using the set of trial spinors\left {N_i\left (_ ̂ Ω _i u_i^ u_i\right), i= 1, ..., N\right\} and the
Dirac-Coulomb Hamiltonian (H DC) we discuss the role of the minimax theorem in relativistic …

All‐electron relativistic and nonrelativistic self‐consistent‐field programs have been
developed and calculations on diatomics HI, HI+, AtH, and AtH+ have been performed to get …

In this paper we present the results of a systematic comparison between the values of the
bond lengths, bond angles, and vibrational frequencies of group IV dihydrides and …

An all-electron scalar relativistic calculation on AunH2S (n= 1–13) clusters has been
performed by using density functional theory with the generalized gradient approximation at …