Theoretical study of the X 1Σ+ states of the alkali hydrides NaH–CsH

Abstract

Theoretical potentials for the X 1∑+ states of NaH, KH, and RbH are reported using near Hartree–Fock quality Slater basis sets and incorporating electron correlation through the coupled-pair formalism (CPF). Excellent agreement is obtained with the available RKR potentials even though the CPF formalism is based on the SCF reference that dissociates incorrectly. Electric dipole moment functions are reported for NaH–RbH, as well as vibrationally averaged dipole moments, Einstein coefficients, and radiative lifetimes for the first ten vibrational levels. For KH, an extensive study is made of the computational requirements of obtaining an accurate permanent dipole moment. For CsH, re, ωe, De, and μe are determined.