Properties of atoms in molecules

Peter Politzer; Katherine Leung; James D. Elliott; Shirley K. Peters

doi:10.1007/bf00581466

Keywords

CNDO/2Wave functionAtomic orbitalAtomic physicsBasis (linear algebra)Computational chemistryMolecular orbitalLinear combination of atomic orbitalsChemistryMoleculeMolecular physicsPhysicsQuantum mechanicsMathematicsGeometryElectron

Affiliated Institutions

University of New Orleans US

Related Publications

Muffin-tin orbitals and molecular calculations: General formalism

O. K. Andersen , R. Guy Woolley

An account is given of a new formalism for calculating energy levels in molecules using techniques that derive from the band theory of metals. After showing how the molecular po...

1973 Molecular Physics 137 citations

<i>Ab Initio</i> Effective Potentials for Use in Molecular Calculations

Luis R. Kahn , William A. Goddard

We have investigated the efficacy of ab initio effective potentials in replacing the core electrons of atoms for use in molecular calculations. The effective potentials are obta...

1972 The Journal of Chemical Physics 146 citations

A systematic preparation of new contracted Gaussian‐type orbital sets. VI. <i>Ab initio</i> calculation on molecules containing Na through Cl

Yoshiko Sakai , Hiroshi Tatewaki , Sigeru Huzinaga

Abstract Compact contracted Gaussian basis sets introduced in the preceding article are tested for ab initio molecular calculations on molecules containing third‐row atoms (Na t...

1981 Journal of Computational Chemistry 73 citations

Natural population analysis

Alan E. Reed , Robert B. Weinstock , Frank Weinhold

A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis se...

1985 The Journal of Chemical Physics 9571 citations

What Do the Kohn−Sham Orbitals and Eigenvalues Mean?

Ralf Stowasser , Roald Hoffmann

Kohn−Sham orbitals and eigenvalues are calculated with gradient-corrected functionals for a set of small molecules (H2O, N2, CrH66-, and PdCl42-), varying basis sets and functio...

1999 Journal of the American Chemical Society 666 citations

Publication Info

Year: 1975
Type: article
Volume: 38
Issue: 2
Pages: 101-107
Citations: 20
Access: Closed

External Links

View on DOI.org

Social Impact

Altmetric

Properties of atoms in molecules

PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

OpenAlex

Cite This

APA Style

                            
                                
                                    Peter Politzer, 
                                
                                    Katherine Leung, 
                                
                                    James D. Elliott
                                
                                et al.
                            
                            (1975). 
                            Properties of atoms in molecules. 
                            Theoretical Chemistry Accounts
                            , 38
                            (2)
                            , 101-107.
                            https://doi.org/10.1007/bf00581466
                        

Identifiers

DOI: 10.1007/bf00581466