By Yasuteru Shigeta, Hideaki Miyachi, Toru Matsui, Norisuke Yokoyama, Kimihiko Hirao (auth.), Dr. Piotr Piecuch, Prof. Jean Maruani, Prof. Gerardo Delgado-Barrio, Prof. Stephen Wilson (eds.)
Quantum mechanics is the basic thought of topic at the microscopic scale. due to conceptual advances and growth in desktop expertise, its program to the research of atomic and molecular structures, that is of relevance to chemistry, physics, biology, and fabrics technology, is a swiftly constructing study zone. Advances within the conception of Atomic and Molecular Systems is a two-volume choice of 33 papers that outline its cutting edge: they current contemporary theoretical and computational advancements that supply new insights into the constitution, houses, and behaviour of a number of atomic and molecular platforms. those papers are a variety of a few of the main out-standing shows made on the thirteenth foreign Workshop on Quantum structures in Chemistry and Physics (QSCP-XIII), held at Lansing, Michigan, united states, in July 2008. because the QSCP-XIII workshop was once coordinated with the sixth Congress of the overseas Society for Theoretical Chemical Physics (ISTCP-VI) held at Vancouver, British Columbia, Canada, in July 2008 in addition, 3 of the 33 papers integrated within the current volumes were written through ISTCP-VI participants.
The first quantity, with the subtitle Conceptual and Computational Advances in Quantum Chemistry, comprises 20 papers divided into six elements. the 1st half specializes in ancient overviews. the remainder 5 elements, entitled "High-Precision Quantum Chemistry", "Beyond Nonrelativistic idea: Relativity and QED", "Advances in Wave functionality Methods", "Advances in Density sensible Theory", and "Advances in techniques and Models", concentrate on digital constitution concept and its foundations. the second one quantity, with the subtitle Dynamics, Spectroscopy, Clusters, and Nanostructures, includes thirteen papers divided into 3 components: "Quantum Dynamics and Spectroscopy", "Complexes and Clusters", and "Nanostructures and intricate Systems".
These volumes jointly are a useful source to school, graduate scholars, and researchers attracted to theoretical and computational chemistry and physics, actual chemistry and chemical physics, molecular spectroscopy, and comparable parts of technological know-how and engineering.
Read Online or Download Advances in the Theory of Atomic and Molecular Systems: Dynamics, Spectroscopy, Clusters, and Nanostructures PDF
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Additional resources for Advances in the Theory of Atomic and Molecular Systems: Dynamics, Spectroscopy, Clusters, and Nanostructures
Hirao, Chem. Phys. Lett. 432, 585 (2006) 12. Y. Shigeta, H. Miyachi, K. Hirao, J. Chem. Phys. 125, 244102 (2006) 13. Y. Shigeta, H. Miyachi, K. Hirao, Chem. Phys. Lett. 443, 414 (2007) 14. Y. Shigeta, AIP Proceedings 963, 1317 (2007) 15. Y. Shigeta, Chem. Phys. Lett. 461, 310 (2008) 16. Y. Shigeta, J. Chem. Phys. 128, 161103 (2008) 17. Y. Shigeta, H. Miyachi, T. Matsui, K. Hirao, Bull. Chem. Soc. Jpn. 81, 1230 (2008) 18. V. Pereverzev, A. Pereverzev, Y. V. Prezhdo, J. Chem. Phys. 129, 164103 (2008) 19.
The first and second schemes were implemented and we carried out QCD simulations on the one-particle Morse potential. We have shown numerically the difference between the truncation, which is equivalent to QHD2, and the analytic schemes in terms of the phase space structure and the trajectories, although both methods preserved the total energy during 10,000-step calculations. The present scheme conserves the energy and is more robust than the truncation scheme that was initially presented by Prezhdo et al.
Be considered to perform reliable simulations. The table shows that for the analysis of fundamental frequencies, the QCD2 has higher accuracy than the classical results, which can be compared with the VPT2 results in all cases. In spite of the high accuracy, the computational cost of the QCD2 remains low even when applied to larger systems. For HCOOH molecule, the QFF is so anharmonic that the classical simulation does not give clear vibrational frequencies due to the chaotic behavior of the power spectrum.