Björn O. Roos – författare
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3 produkter
3 produkter
Inbunden, Engelska, 2016
1 446 kr
Skickas inom 11-20 vardagar
The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Del 58 - Lecture Notes in Chemistry
Lecture Notes in Quantum Chemistry
European Summer School in Quantum Chemistry
Häftad, Engelska, 1992
1 508 kr
Skickas inom 10-15 vardagar
"Quantum Chemistry" is the course material of a EuropeanSummer School in Quantum Chemistry, organized by Bj|rn O.Roos. It consists of lectures by outstanding scientists whoparticipate in the education of students and youngscientists. The book has a wider appeal as additionalreading for University courses.Contents:P.-A. Malmquist: Mathematical Tools in Quantum ChemistryJ. Olsen: The Method of Second QuantizationP.R. Taylor: Molecular Symmetry and Quantum ChemistryB.O. Roos: The Multiconfigurational (MC) Self-ConsistentField (SCF) TheoryP.E.M. Siegbahn: The Configuration Interaction MethodT. Helgaker: Optimization of Minima and Saddle PointsP.R. Taylor: Accurate Calculations and CalibrationU. Wahlgren: Effective Core Potential Method
Del 64 - Lecture Notes in Chemistry
Lecture Notes in Quantum Chemistry II
European Summer School in Quantum Chemistry
Häftad, Engelska, 1994
1 401 kr
Skickas inom 10-15 vardagar
The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.