Chemistry at the frontier with physics and computer science : theory and computation Front Cover Chemistry at the Frontier with Physics and Computer Science Copyright Contents Biography Preface 1 Introduction and scope 1.1 Introduction and scope 1.2 Notation and conventions Part I Physics and chemistry 2 The physics of molecular systems 2.1 Classical and quantum mechanics 2.2 The Schrödinger equation and the molecular Hamiltonian 2.3 The Born Oppenheimer approximation 3 Chemical concepts and their physical counterpart 3.1 Reductionism emergentism or fusionism 3.2 Chemical reactions 3.3 Chemical bonding 4 A brief historical account Part II Nuclear dynamics and chemical reactions 5 Reactive collisions 5.1 Atom diatom collisions 5.2 The experimental perspective: crossed molecular beams 5.3 The chemistry of the interstellar medium 6 The potential energy surface 6.1 Analytical formulations of the potential energy surface 6.2 Configuration space sampling 6.3 Visualization and analysis: the H + H2 reaction 7 Theoretical treatments 7.1 Classical trajectories 7.2 The quantum approach 7.3 Wavepacket methods 8 From theory to computing: collinear reactive scattering with real wavepackets 8.1 The real wavepacket method 8.2 Computational aspects 8.3 The vibrational eigenvalue problem 9 From reaction dynamics to chemical kinetics 9.1 The reaction rate constant 9.2 Kinetic treatment of astrochemical reactions 9.3 Master equation approaches 10 Application: C + CH+ &gt C2+ + H: an astrochemical reaction 10.1 The C + CH+ &gt C2+ + H reaction 10.2 The potential energy surface 10.3 Dynamics and kinetics 11 Towards complexity 11.1 Approximate quantum methods 11.2 Molecular dynamics and stochastic approaches 11.3 Beyond the Born Oppenheimer approximation.