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 EQUATION 1.1: The Boltzmann equation for dilute monatomic gases 1.2: Equations of change and collisional invariants 1.3: Entropy production 1.4: The equilibrium state 1.5: Linearization of the Boltzmann equation 1.6: The Boltzmann equations for mixtures 2: SOLUTIONS OF THE BOLTZMANN EQUATION 2.1: Chapman-Enskog solution for pure monatomic gases 2.2: Chapman-Enskog solution for binary mixtures 2.3: Matrix approximations for the inverse collision operator 2.4: The transport coefficients 2.5: Effective cross sections 2.6: Dynamical models for binary atomic interactions 2.7: The moment method 2.8: Kinetic models 3: REALISTIC INTERATOMIC POTENTIAL ENERGY FUNCTIONS 3.1: The need for realistic potential energy functions 3.2: The Mie/Lennard-Jones potential energy functions 3.3: Hartree-Fock plus damped dispersion semi-empirical models 3.4: Exchange-coulomb semi-empirical models 3.5: Modern empirical multiproperty-fit potential energy functions 3.6: Direct inversions of experimental data 3.7: Ab initio calculation of potential energy functions 3.8: Interactions between pairs of ground-term noble gas atoms 3.9: Interactions involving open-shell atoms 4: COMPARISON BETWEEN THEORY AND EXPERIMENT 4.1: Comparison between theory and experiment 4.2: Correlation concept 4.3: Binary mixtures of noble gases 5: FROM AB INITIO CALCULATIONS TO SPECTROSCOPIC AND THERMOPHYSICAL PROPERTIES 5.1: Ab initio calculations 5.2: Fitting of analytic potential energy functions 5.3: Spectroscopic properties 5.4: Thermophysical properties Appendix A: MATHEMATICAL APPENDICES A.1: Maxwellian averages A.2: Special functions A.3: Vectors and tensors A.4: Spherical harmonics and spherical tensors References Index