Transport Properties and Potential Energy Models for Monatomic Gases

Hui Li obtained his PhD from the Nanjing University, China in 2005. He was a postdoctoral fellow, research associate, and senior research associate from 2005-2010 at the University of Waterloo, Canada. In 2010, he joined the faculty at the Jilin University, China. He is now a Tang Au-Chin Scholar at the College of Chemistry, Jilin University and an adjunct professor of the University of Waterloo. He was awarded the Tang Au-Chin Young Investigator Award in Theoretical Chemistry (Chinese Chemical Society). His research interests lie in potential energy surfaces, ro-vibrational spectroscopy and dynamics of small molecules, clusters and solutions.Frederick R. W. McCourt achieved his PhD from the University of British Columbia, Canada. He was a postdoctoral fellow at the University of Leiden, The Netherlands. He was an assistant, associate, and full professor of Chemistry at the University of Waterloo, Canada, and is now a Distinguished Professor Emeritus of Chemistry. He was awarded an Alfred P. Sloan Fellowship in 1973. His research interests include the transport properties, interaction potential energy functions, and potential energy surfaces of gases. He has more than 150 book and journal publications in this field.

• 1: THE MONATOMIC BOLTZMANN EQUATION1.1: The Boltzmann equation for dilute monatomic gases1.2: Equations of change and collisional invariants1.3: Entropy production1.4: The equilibrium state1.5: Linearization of the Boltzmann equation1.6: The Boltzmann equations for mixtures2: SOLUTIONS OF THE BOLTZMANN EQUATION2.1: Chapman-Enskog solution for pure monatomic gases2.2: Chapman-Enskog solution for binary mixtures2.3: Matrix approximations for the inverse collision operator2.4: The transport coefficients2.5: Effective cross sections2.6: Dynamical models for binary atomic interactions2.7: The moment method2.8: Kinetic models3: REALISTIC INTERATOMIC POTENTIAL ENERGY FUNCTIONS3.1: The need for realistic potential energy functions3.2: The Mie/Lennard-Jones potential energy functions3.3: Hartree-Fock plus damped dispersion semi-empirical models3.4: Exchange-coulomb semi-empirical models3.5: Modern empirical multiproperty-fit potential energy functions3.6: Direct inversions of experimental data3.7: Ab initio calculation of potential energy functions3.8: Interactions between pairs of ground-term noble gas atoms3.9: Interactions involving open-shell atoms4: COMPARISON BETWEEN THEORY AND EXPERIMENT4.1: Comparison between theory and experiment4.2: Correlation concept4.3: Binary mixtures of noble gases5: FROM AB INITIO CALCULATIONS TO SPECTROSCOPIC AND THERMOPHYSICAL PROPERTIES5.1: Ab initio calculations5.2: Fitting of analytic potential energy functions5.3: Spectroscopic properties5.4: Thermophysical propertiesAppendix A: MATHEMATICAL APPENDICESA.1: Maxwellian averagesA.2: Special functionsA.3: Vectors and tensorsA.4: Spherical harmonics and spherical tensorsReferencesIndex