On the accuracy of the algebraic approximation in molecular electronic structure calculations: VIII. Matrix Hartree-Fock and many-body perturbation theory applied to a negative molecular ion

Content Provider	Scilit
Author	Moncrieff, D. Wilson, S.
Copyright Year	1999
Description	Journal: Journal of Physics B: Atomic, Molecular and Optical Physics A previously reported study of the $CN^{-}$ anion at the matrix Hartree-Fock level failed to match the accuracy achieved in studies of isoelectronic neutral diatomic systems. In this paper, we examine the $CN^{-}$ ion again at both the Hartree-Fock level and including the effects of electron correlation by means of finite-order many-body perturbation theory. A basis set which supports a matrix Hartree-Fock energy 2.0 µHartree above the corresponding finite difference energy is constructed. Over 98.5% of an estimate of the exact second-order correlation energy component is recovered by a basis set containing atom-centred and bond-centred functions of s, p, d, f, g and h symmetry. The calculated energies are compared with those supported by other published basis sets.
Related Links	http://iopscience.iop.org/article/10.1088/0953-4075/32/9/310/pdf
Ending Page	2202
Page Count	8
Starting Page	2195
ISSN	09534075
e-ISSN	13616455
DOI	10.1088/0953-4075/32/9/310
Journal	Journal of Physics B: Atomic, Molecular and Optical Physics
Issue Number	9
Volume Number	32
Language	English
Publisher	IOP Publishing
Publisher Date	1999-01-01
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics B: Atomic, Molecular and Optical Physics Atomic, Molecular and Chemical Physics Second Order Electron Correlation Hartree Fock Finite Difference Molecular Electronics
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics Condensed Matter Physics