A Snapshot of Molecular Electronic Structure Theory and its Applications, Volume 92 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO, A first step towards the development of exchange-correlation functionals from X-ray diffraction data, Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO), Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril, Time dependent potential models for atomic spectroscopy in atmospheric plasmas, and much more.
Additional chapters cover Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential, Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization, A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems, Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems, and more.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Editorial Board Members - p. iii 6. Copyright - p. iv 7. Contributors - p. xi 8. Preface - p. xv 9. Section A Fundamental - p. 1 10. Chapter One: Piecewise Taylor series of molecular integrals for the algebraic molecular orbital theory - p. 3 11. Chapter Two: Time dependent potential models for atomic spectroscopy in atmospheric plasmas - p. 15 12. Section B Methods - p. 25 13. Chapter Three: Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential - p. 27 14. Chapter Four: New atomic orbital functions. Complete and orthonormal sets of ETOs with non--integer quantum numbers. Results for He--like atoms - p. 51 15. Chapter Five: Complete and orthonormal sets of exponential--type orbitals with non--integer quantum numbers. On the results for many--electron atoms using Roothaan’s LCAO method - p. 71 16. Section C Applications - p. 93 17. Chapter Six: The many-body expansion: From hydrogen bonded to light nuclear systems - p. 95 18. Chapter Seven: Ammonia-noble gas systems: Insight on the nature of the intermolecular interaction, spectroscopic and thermodynamical properties - p. 121 19. Chapter Eight: Quantum mechanical insights into the properties of graphene-like zinc oxide (g-ZnO) - p. 141 20. Chapter Nine: Best practices in Quantum Monte Carlo for metal catalysis: CO hydrolysis on Pt(111) - p. 159 21. Chapter Ten: Improved force fields for greenhouse gas adsorption on carbon nanomaterials: A review with new insights on N2O - p. 179 22. Chapter Eleven: Collision of e± with oxygen isonuclear series: A relativistic calculation - p. 205 23. Section D New Fields - p. 243 24. Chapter Twelve: Extension of the Jordan-Wigner mapping to nonorthogonal spin orbitals for quantum computing application to valence bond approaches - p. 245 25. Chapter Thirteen: Digitalization of free-radical polymerization - p. 267 26. Index - p. 309
A Snapshot of Molecular Electronic Structure Theory and its Applications, Volume 92 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO, A first step towards the development of exchange-correlation functionals from X-ray diffraction data, Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO), Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril, Time dependent potential models for atomic spectroscopy in atmospheric plasmas, and much more.
Additional chapters cover Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential, Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization, A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems, Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems, and more.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Editorial Board Members - p. iii 6. Copyright - p. iv 7. Contributors - p. xi 8. Preface - p. xv 9. Section A Fundamental - p. 1 10. Chapter One: Piecewise Taylor series of molecular integrals for the algebraic molecular orbital theory - p. 3 11. Chapter Two: Time dependent potential models for atomic spectroscopy in atmospheric plasmas - p. 15 12. Section B Methods - p. 25 13. Chapter Three: Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential - p. 27 14. Chapter Four: New atomic orbital functions. Complete and orthonormal sets of ETOs with non--integer quantum numbers. Results for He--like atoms - p. 51 15. Chapter Five: Complete and orthonormal sets of exponential--type orbitals with non--integer quantum numbers. On the results for many--electron atoms using Roothaan’s LCAO method - p. 71 16. Section C Applications - p. 93 17. Chapter Six: The many-body expansion: From hydrogen bonded to light nuclear systems - p. 95 18. Chapter Seven: Ammonia-noble gas systems: Insight on the nature of the intermolecular interaction, spectroscopic and thermodynamical properties - p. 121 19. Chapter Eight: Quantum mechanical insights into the properties of graphene-like zinc oxide (g-ZnO) - p. 141 20. Chapter Nine: Best practices in Quantum Monte Carlo for metal catalysis: CO hydrolysis on Pt(111) - p. 159 21. Chapter Ten: Improved force fields for greenhouse gas adsorption on carbon nanomaterials: A review with new insights on N2O - p. 179 22. Chapter Eleven: Collision of e± with oxygen isonuclear series: A relativistic calculation - p. 205 23. Section D New Fields - p. 243 24. Chapter Twelve: Extension of the Jordan-Wigner mapping to nonorthogonal spin orbitals for quantum computing application to valence bond approaches - p. 245 25. Chapter Thirteen: Digitalization of free-radical polymerization - p. 267 26. Index - p. 309
