Research Catalog

Title

Ab initio variational calculations of molecular vibrational-rotational spectra / D. Searles, E. von Nagy-Felsobuki.

Author

Searles, D. (Debra), 1965-

Publication

Berlin ; New York : Springer-Verlag, ©1993.

Items in the Library & Off-site

Details

Additional Authors

Nagy-Felsobuki, E. von (Ellak), 1948-

Description

ix, 186 pages : illustrations; 24 cm.

Series Statement

Lecture notes in chemistry ; 61

Uniform Title

Lecture notes in chemistry ; 61.

Subject

• Quantum chemistry
• Schrödinger equation
• Molecular dynamics
• Estrutura molecular (quimica teorica)
• Quimica quantica
• Fisica atomica e molecular
• Chimie quantique
• Méthode ab initio
• Dynamique moléculaire
• Schrödinger, Équation de

Bibliography (note)

• Includes bibliographical references.

Contents

1. Historical and General Considerations -- 2. Internal Coordinate Hamiltonian -- 3. Generalised, Body-Fixed Coordinate Hamiltonian -- 4. Rectilinear Vibrational Displacement Coordinates within the Eckart Framework -- 5. Born-Oppenheimer Approximation -- 6. Eckart-Watson Hamiltonian -- 7. Watson's Reduced Hamiltonians -- 8. General Considerations -- 9. Case Study: The Discrete Potential Energy Surface of [actual symbol not reproducible] -- 10. Historical Approach -- 11. Interpolating Functions -- 12. Power Series Expansions -- 13. Rational Functions -- 14. Many-Body Expansions -- 15. Numerical Solutions of One-Dimensional Schrodinger Problems -- 16. Accuracy of Finite-Element Method -- 17. Finite-Element Method Solution of One-Dimensional Schrodinger Equation -- 18. Finite-Square Potential Well -- 19. Morse Oscillator -- 20. Vibrational Analysis and Franck-Condon Factors of Li[subscript 2] -- 21. Nuclear Schrodinger Formulation -- 22. Vibrational Hamiltonian for a C[subscript S] Triatomic System in terms of Rectilinear Coordinates -- 23. Vibrational Hamiltonian for a C[subscript 2v] Triatomic System in terms of Rectilinear Coordinates -- 24. Vibrational Hamiltonian for a D[subscript 3b] Triatomic System in terms of Rectilinear Coordinates -- 25. Rovibrational Hamiltonian for Bent Triatomic Systems -- 26. Variational Solution for the Vibrational Schrodinger Equation -- 27. Evaluation of Integrals -- 28. Analysis of the Vibrational Solution Algorithm -- 29. Rovibrational Solution Algorithm -- 30. Dipole Moment Surfaces -- 31. Radiative Properties -- 32. Introduction -- 33. D[subscript 3h] Case: [actual symbol not reproducible] -- 34. C[subscript 2v] Case: H[subscript 2]O[superscript +] -- 35. C[subscript S] Case: KLiNa[superscript +].

ISBN

• 3540574654
• 9783540574651
• 0387574654
• 9780387574653

LCCN

93038673

OCLC

• ocm29183965
• 29183965
• SCSB-2009152

Owning Institutions

Princeton University Library