Advances in Quantum Chemistry: Volume 50 : Response Theory and Molecular Properties
- Hardback | 350 pages
- 170 x 240 x 20mm | 780.19g
- 30 Dec 2005
- Elsevier Science Publishing Co Inc
- Academic Press Inc
- San Diego, United States
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Table of contents
Jan Linderberg, Scientist, Teacher, Friend.
Poul Jorgensen and his science.
Multi-photon absorption of molecules.
Two-bond spin-spin coupling constants (2hJX-Y) across X-H-Y hydrogen bonds: Some fundamental.
Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2).
Angular symmetry and Hylleraas coordinates in four-body problems.
The rotational g tensor as a benchmark for ab initio molecular property calculations.
Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-Phenyloxirane (A comparative theoretical and spectroscopic vibrational study).
A theoretical model to calculate fundamental physical parameters for molecule-particle interactions.
Birefringences: A challenge for both theory and experiment.
The ab initio calculation of optical rotation and electronic circular dichroism.
Response of a molecule to adding or removing an electron.
A non-iterative numerical solver of Poisson and Helmholtz equations using high-order finite-element functions.
Some trends in relativistic and electron correlation effects in electric properties of small molecules.
Restricted density functional response theory for open-shell systems.
The multiconfigurational spin-tensor electron propagator method (MCSTEP).