Topics in the Theory Of Chemical and Physical Systems

Proceedings of the 10th European Workshop on Quantum systemsin chemistry and physics held at Carthage, Tunisia, in September 2005

ISBN: 978-1-4020-5459-4 (Print) 978-1-4020-5460-0 (Online)

Table of contents (14 chapters)

  1. Front Matter

    Pages i-xiv

  2. Advanced Methodologies

    1. Front Matter

      Pages 1-1

    2. No Access

      Book Chapter

      Pages 3-33

      Literate many-body perturbation theory programming: Third-order“ring” diagrams

    3. No Access

      Book Chapter

      Pages 35-61

      Multicomponent many-body perturbation theory for the simultaneous description of electronic and nuclear motion: Towards a practical implementation using literate programming methods

    4. No Access

      Book Chapter

      Pages 63-121

      Renormalized coupled-cluster methods: Theoretical foundations and application to the potential function of water

    5. No Access

      Book Chapter

      Pages 123-146

      Hyperspherical and related types of coordinates for the dynamical treatment of three-body systems

    6. No Access

      Book Chapter

      Pages 147-150

      On the time-dependent solutions of the Schrödinger equation

  3. Interactions and Clusters

    1. Front Matter

      Pages 152-152

    2. No Access

      Book Chapter

      Pages 153-160

      An improved 6-D potential energy surface for ammonia

    3. No Access

      Book Chapter

      Pages 161-191

      A review on gold–ammonia bonding patterns

    4. No Access

      Book Chapter

      Pages 193-202

      Potential energy surfaces and dynamics of He n Br2 van der Waals complexes

    5. No Access

      Book Chapter

      Pages 203-214

      Theoretical treatment of charge transfer processes: From ion/atom to ion/biomolecule interactions

  4. Excited States and Condensed Matter

    1. Front Matter

      Pages 216-216

    2. No Access

      Book Chapter

      Pages 217-233

      Shell effects and homothetic expressions for electron relaxation and other corrections to 2p-core ionization energies and spin-orbit splitting for atoms from Cl to Ba

    3. No Access

      Book Chapter

      Pages 235-247

      On the role of electronic molecular states of high spin multiplicity

    4. No Access

      Book Chapter

      Pages 249-259

      Ab initio characterization of electronically excited metastable states of S2 -

    5. No Access

      Book Chapter

      Pages 261-270

      An extensive study of the prototypical highly silicon doped heterofullerene C30Si30

    6. No Access

      Book Chapter

      Pages 271-289

      Theoretical study of the magnetism in molecular crystals using a first-principles bottom-up methodol

  5. Back Matter

    Pages 291-297