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Chemistry at the Frontier with Physics and Computer Science : Theory and Computation /
Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical exam...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam, Netherlands ; Oxford, United Kingdom ; Cambridge, MA :
Elsevier,
[2022]
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| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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| 020 | |a 9780323908658 |q (electronic bk.) | ||
| 020 | |a 0323908659 |q (electronic bk.) | ||
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| 050 | 4 | |a QD453.3 |b .R35 2022 | |
| 082 | 0 | 4 | |a 541.3 |2 23/eng/20220607 |
| 100 | 1 | |a Rampino, Sergio. | |
| 245 | 1 | 0 | |a Chemistry at the Frontier with Physics and Computer Science : |b Theory and Computation / |c Sergio Rampino. |
| 264 | 1 | |a Amsterdam, Netherlands ; |a Oxford, United Kingdom ; |a Cambridge, MA : |b Elsevier, |c [2022] | |
| 300 | |a 1 online resource | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 505 | 0 | |a 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 Schr�odinger 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 | |
| 505 | 8 | |a 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 | |
| 505 | 8 | |a 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+ -> C2+ + H: an astrochemical reaction -- 10.1 The C + CH+ -> C2+ + H reaction -- 10.2 The potential-energy surface -- 10.3 Dynamics and kinetics -- 11 Towards complexity -- 11.1 Approximate quantum methods | |
| 505 | 8 | |a 11.2 Molecular dynamics and stochastic approaches -- 11.3 Beyond the Born-Oppenheimer approximation -- Part III Electronic structure and chemical bonding -- 12 The wavefunction and the electron density -- 12.1 The Hartree-Fock model -- 12.2 The electronic correlation -- 12.3 Density-functional theory -- 13 From theory to computing: the Hartree-Fock model -- 13.1 The Roothaan-Hall equations -- 13.2 Self-consistent field procedure -- 13.3 Basis functions and one- and two-electron integrals -- Overlap integrals -- Kinetic-energy integrals -- Nuclear-attraction integrals | |
| 505 | 8 | |a Electronic-repulsion integrals -- 14 The atom and the bond -- 14.1 Partitioning schemes -- Voronoi tessellation -- Mulliken population analysis -- Hirshfeld partitioning scheme -- 14.2 The quantum theory of atoms in molecules -- 14.3 Charge-redistribution analysis -- 15 From theory to computing: analyzing the electron-charge redistribution -- 15.1 Object-based programming -- 15.2 Working with discretized electron densities -- 15.3 Implementation notes -- 16 Application: donation and backdonation in coordination chemistry -- 16.1 The metal-carbonyl coordination bond | |
| 588 | 0 | |a Online resource; title from digital title page (viewed on June 09, 2022). | |
| 520 | |a Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution). Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields. | ||
| 650 | 0 | |a Chemistry, Physical and theoretical. | |
| 650 | 7 | |a Chemistry, Physical and theoretical. |2 fast |0 (OCoLC)fst00853521 | |
| 776 | 0 | 8 | |i Print version: |a Rampino, Sergio. |t Chemistry at the Frontier with Physics and Computer Science. |d Amsterdam, Netherlands ; Oxford, United Kingdom ; Cambridge, MA : Elsevier, [2022] |z 0323908659 |z 9780323908658 |w (OCoLC)1273077135 |
| 856 | 4 | 0 | |u https://sciencedirect.uam.elogim.com/science/book/9780323908658 |z Texto completo |