Abstract
As one of the founders of quantum chemistry, Robert G. Parr (RGP) was an influential theoretical chemist of the last few decades. He made enormous scientific contributions to both wave function theory and density functional theory. He was also the founding father of conceptual density functional theory.
RGP was both a devoted scientist and a family man. RGP met the love of his life, Jane Bolstad (who passed away on January 26, 2020, at the age of 97), at the University of Minnesota when they were graduate students. They successfully navigated 72 years of marriage with three children, Steven Parr of Tokyo, Jeanne Lemkau and Carol Lachenman, both of Chapel Hill.
Suggested Reading
M Goeppert-Mayer and A L Sklar, Calculations of the lower excited levels of benzene, The Journal Chemical Physics, Vol.6, No.10, pp.645–652, 1938.
B L Crawford, Jr and R G Parr, Molecular orbital calculations of vibrational force constants. II. The ring-twisting constants of benzene, The Journal Chemical Physics, Vol.17, No.8, pp.726–733, 1949.
C C J Roothaan and R G Parr, Calculations of the lower excited levels of benzene, The Journal Chemical Physics, Vol.17, No.10, pp.1001–1001, 1949.
P Craig, Configurational interaction in molecular orbital theory, A higher approximation in the non-empirical method, Proceedings of the Royal Society (London), Vol.200, No.1063, pp.474–486, 1950.
G Parr, D P Craig and I G Ross, Molecular orbital calculations of the lower excited electronic levels of benzene, configuration interaction, The Journal Chemical Physics, Vol.18, No.12, pp.1561–1563, 1950.
W Scherr, An SCF LCAO MO study of N2, The Journal of Chemical Physics, Vol.23, No.3, pp.569–578, 1955.
M Parks and R G Parr, Theory of separated electron pairs, The Journal of Chemical Physics, Vol.28, No.2, pp.335–345, 1958.
C Hurley, J Lennard-Jones, J A Pople, The molecular orbital theory of chemical valency XVI, A theory of paired electrons in polyatomic molecules, Proceedings of the Royal Society (London), Vo1.A220, No.1143, pp.446–455, 1953.
G Parr, On the genesis of a theory, International Journal of Quantum Chemistry, Vol.37, No.4, pp.327–347, 1990.
R G Parr, The Quantum Theory of Molecular Electronic Structure: A Lecturenote and Reprint Volume, W.A. Benjamin, 1963.
R Pariser and R G Parr, A semi-empirical theory of the electronic spectra and electronic structure of complex unsaturated molecules. I., The Journal of Chemical Physics, Vol.21, No.3, pp.466–471, 1953.
R Pariser and R G Parr, A semi-empirical theory of the electronic spectra and electronic structure of complex unsaturated molecules, II, The Journal of Chemical Physics, Vol.21, No.5, pp.767–776, 1953.
W Kohn, A D Becke and R G Parr, Density functional theory of electronic structure, The Journal of Physical Chemistry, Vol.100, No.31, pp.12974–12980, 1996.
M Levy, W Yang and R G Parr, A new functional with homogeneous coordinate scaling in density functional theory: F[ρ, λ], The Journal of Chemical Physics, Vol.83, No.5, pp.2334–2336, 1985.
C Lee, W Yang and R G Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, Vol.37, No.2, pp.785–789, 1988.
R G Parr, S R Gadre and L J Bartolotti, Local density functional theory of atoms and molecules, Proceedings of the National Academy of Sciences of the United States of America, Vol.76, No.6, pp.2522–2526, 1979.
D R Murphy and R G Parr, Gradient expansion of the kinetic energy density functional: Local behavior of the kinetic energy density, Chemical Physics Letters, Vol.60, No.3, pp.377–379, 1979.
P K Acharya, L J Bartolotti, S B Sears and R G Parr, An atomic kinetic energy functional with full Weizsacker correction, Proceedings of the National Academy of Sciences of the United States of America, Vol.77, No.12, pp.6978–6982, 1980.
H Lee, C Lee and R G Parr, Conjoint gradient correction to the Hartree-Fock kinetic- and exchange-energy density functionals, Physical Review A, Vol.44, No.1, pp.768–771, 1991.
W Yang, R G Parr and C Lee. Various functionals for the kinetic energy density of an atom or molecule, Physical Review A, Vol.34, No.6, pp.4586–4590, 1986.
Q Zhao, R C Morrison and R G Parr, From electron densities to Kohn–Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies, Physical Review A, Vol.50, No.3, pp.2138–2142, 1994.
Z Zhou, P K Chattaraj, R G Parr and C Lee, First-order gradient correction for the exchange-energy density functional for atoms, Theoretica Chimica Acta, VolD.4, pp.237–243, 1992.
P K Chattaraj, S K Ghosh, S Liu and R G Parr, Exchange-correlation potential and excited-state density-functional theory, International Journal of Quantum Chemistry, Vol.60, No.1, pp.535–543, 1996.
R G Parr and W Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, Oxford, 1989.
P Geerlings, F De Proft and W Langenaeker, Conceptual density functional theory, Chemical Reviews, Vol.103, No.5, pp.1793–1874, 2003.
P Geerlings, E Charmorro, P K Chattaraj, F De Proft, J L Gázquez, S Liu, C Morell, A Toro-Labbé, A Vela and P Ayers, Conceptual density functional theory: Status, prospects, issues, Theoretical Chemistry Accounts, Vol.139, No.2, p.36, 2020.
S Liu, Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory, Wiley-VCH, GmbH, Germany, 2022.
R G Parr, R A Donnelly, M Levy and W E Palke, Electronegativity: The density functional viewpoint, The Journal of Chemical Physics, Vol.68, No.8, pp.3801–3807, 1978.
R G Parr and R G Pearson, Absolute hardness: Companion parameter to absolute electronegativity, Journal of the American Chemical Society, Vol.105, No.26, pp.7512–7516, 1983.
P K Chattaraj, H Lee and R G Parr, HSAB principle, Journal of the American Chemical Society, Vol.113, No.5, pp.1855–1856, 1991.
R G Parr, L V Szentpály and S. Liu, Electrophilicity Index, Journal of the American Chemical Society, Vol.121, No.9, pp.1922–1924, 1999.
P K Chattaraj, U Sarkar and D R Roy, Electrophilicity Index, Chemical Reviews, Vol.106, p. 2065, 2006.
R G Parr and W Yang, Density functional approach to the frontier-electron theory of chemical reactivity, Journal of the American Chemical Society, Vol.106, No.14, pp.4049–4050, 2002.
A M Teale, T Helgaker, A Savin et al. DFT exchange: Sharing perspectives on the workhorse of quantum chemistry and materials science, Physical Chemistry Chemical Physics, Vol.24, No.47, pp.28700–28781, 2022.
J P Perdew, R G Parr, M Levy and J L Balduz, Density-functional theory for fractional particle number: Derivative discontinuities of the energy, Physical Review Letters, Vol.49, No.23, pp.1691–1694, 1982.
P Politzer, R G Parr and D R Murphy, Relationships between atomic chemical potentials, electrostatic potentials, and covalent radii, The Journal of Chemical Physics, Vol.79, No.8, pp.3859–3861, 1983.
P K Chattaraj, A Cedillo and R G Parr, Variational method for determining the Fukui function and chemical hardness of an electronic system, The Journal of Chemical Physics, Vol.103, No.17, pp.7645–7646, 1995.
P K Chattaraj, A Cedillo and R G Parr, Fukui function from a gradient expansion formula, and estimation of hardness and covalent radius for a neutral atom, The Journal of Chemical Physics, Vol.103, No.24, pp.10621–10626, 1995.
P W Ayers and R G Parr, Variational principles for describing chemical reactions: Reactivity indices based on the external potential, Journal of the American Chemical Society, Vol.123, No.9, pp.2007–2017, 2001.
R G Parr and P K Chattaraj, Principle of maximum hardness, Journal of the American Chemical Society, Vol.113, No.5, pp.1854–1855, 1991.
P K Chattaraj, G H Liu and R G Parr, The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions, Chemical Physics Letters, Vol.237, No.1–2, pp.171–176, 1995.
P K Chattaraj, A Cedillo, R G Parr and E M Arnett, Appraisal of chemical bond-making, bond-breaking and electron transfer in solution in the light of the principle of maximum hardness, The Journal of Organic Chemistry, Vol.60, No.15, pp.4707–4714, 1995.
P K Chattaraj, A Cedillo and R G Parr, Chemical softness in model electronic systems: Dependence on temperature and chemical potential, Chemical Physics, Vol.204, No.2–3, pp.429–437, 1996.
S Pan, M Solà, and P K Chattaraj, On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions, The Journal of Physical Chemistry A, Vol.117, No.8, pp.1843–1852, 2013.
M K Harbola, P K Chattaraj and R G Parr, Aspects of the softness and hardness concepts of density functional theory, Israel Journal of Chemistry, Vol.31, No.4, pp.395–402, 1991.
R G Parr, Remarks on the concept of an atom in a molecule and on charge transfer between atoms on molecule formation, International Journal of Quantum Chemistry, Vol.26, No.5, pp.687–692, 1984.
R G Parr, P W Ayers and R F Nalewajski, What is an atom in a molecule? The Journal of Physical Chemistry A, Vol.109, No.17, pp.3957–3959, 2005.
A Cedillo, P K Chattaraj and R G Parr, Atoms-in-molecules partitioning of the density, International Journal of Quantum Chemistry, Vol.77, No.1, pp.403–407, 2000.
R F Nalewajski and R G Parr, Information theory, atoms in molecules, and molecular similarity, Proceedings of the National Academy of Sciences of the United States of America, Vol.97, No.16, pp.8879–8882, 2000.
S B Sears, R G Parr and U Dinur, On the quantum-mechanical kinetic energy as a measure of the information in a distribution, Israel Journal of Chemistry, Vol.19, No.1–4, pp.165–173, 1980.
R F Nalewajski and R G Parr, Information theory thermodynamics of molecules and their Hirshfeld fragments, Journal of Physical Chemistry A, Vol.105, No.31, pp.7391–7400, 2001.
C Y Rong, B Wang, D B Zhao and S B Liu, Information-theoretic approach in density functional theory and its recent applications to chemical problems, WIREs Computational Molecular Science, Vol.10, No.4, p.e1461, 2020.
C Y Rong, Z B Zhao, X He and S B Liu, Development and applications of the density-based theory of chemical reactivity, Journal of Physical Chemistry Letters, Vol.23, No.48, pp.11191–11200, 2022.
S K Ghosh, M Berkowitz and R G Parr, Transcription of ground-state density-functional theory into a local thermodynamics, Proceedings of the National Academy of Sciences of the United States of America, Vol.81, pp.8028–8031
Á Nagy, R G Parr and S Liu, Local temperature in an electronic system, Physical Review A, Vol.53, No.5, pp.3117–3121, 1996.
C Guo, X He, C Rong, T Lu, S Liu and P K Chattaraj, Local temperature as a chemical reactivity descriptor, The Journal of Physical Chemistry Letters, Vol.12, No.23, pp.5623–5630, 2021.
P W Ayers, R G Parr, A Nagy, Local kinetic energy and local temperature in the density-functional theory of electronic structure, International Journal of Quantum Chemistry, Vol.90, pp.309–326, 2002.
M M Morrell, R G Parr, and M Levy, Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals, J. Chem. Phys., 62, pp.549–554, 1975.
Acknowledgements
We are grateful to RGP’s daughters, Jeanne Lemkau and Carol Lachenman, both of Chapel Hill, and RGP’s granddaughter, Karin Lemkau of Western Washington University, for their kind comments, suggestions, and contributions. With PhD from MIT in chemical oceanography and environmental chemistry, Karin represents the new chemist generation from the RGP family!
Author information
Authors and Affiliations
Corresponding authors
Additional information
Paul W. Ayers: Professor at McMaster University and Canada Research Chair in Theoretical Chemistry.
Pratim Kumar Chattaraj: Professor at IIT Kharagpur and a Sir J.C. Bose National Fellow.
Shubin Liu: Senior Computational Scientist in the Research Computing Center & Adjunct Professor in Department of Chemistry at University of North Carolina, Chapel Hill.
Klaus Ruedenberg: Distinguished Professor Emeritus and Associate in the Ames National Laboratory, USDOE, Iowa State University.
Weitao Yang: Philip Handler Professor of Chemistry at Duke University.
Rights and permissions
About this article
Cite this article
Ayers, P.W., Chattaraj, P.K., Liu, S. et al. Robert Ghormley Parr. Reson 28, 1011–1035 (2023). https://doi.org/10.1007/s12045-023-1634-0
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12045-023-1634-0