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发表于 2025-3-21 19:55:32
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Estimable
发表于 2025-3-21 20:14:56
Vibrational FrequenciesThe basis of being able to work with molecular vibrations quantum mechanically is the Born—Oppenheimer approximation. As a consequence of this approximation, the electronic and nuclear wave functions and energies can be separated:.where the nuclear motion was further separated into vibrations, rotations, and translations.
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发表于 2025-3-22 04:20:48
Molecular Dynamics SimulationsMolecular dynamics is a method for simulating the movement of atoms and molecules. It is now widely used to investigate condensed-phase systems, such as solutions, macromolecules, colloids, and inorganic molecules.
顶点
发表于 2025-3-22 04:43:30
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finite
发表于 2025-3-22 11:56:26
https://doi.org/10.1007/978-1-4615-4189-9chemical reaction; computational chemistry; quantum chemistry; quantum mechanics; spectroscopy; structure
团结
发表于 2025-3-22 13:14:09
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发表于 2025-3-22 20:33:37
Fundamentals of Group Theoryymmetry is essential for understanding many branches of theoretical chemistry and spectroscopy. It can, for example, help us to understand spectroscopic selection rules, guide us in molecular orbital theory, or make understanding chemical reactions easier. Very often it provides strikingly simple answers for complex questions.
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发表于 2025-3-23 00:19:42
Quantum Chemistry: A Hierarchy of Approximationseal with real chemical problems. Thus we will now move on to discuss multiparticle systems, especially molecules. This step marks our entrance into the world of quantum chemistry, while we have so far concerned ourselves with issues of quantum mechanics.
Hamper
发表于 2025-3-23 04:22:51
Methods of Solution widely used mathematical techniques of the solution: variation and perturbation theory. Both are powerful tools in the practical calculation of molecular properties. There are many different variations of these methods, and we will restrict our brief discussion to the simplest cases.
高尔夫
发表于 2025-3-23 08:18:40
Thermodynamic Propertiestional frequencies are generally used for this purpose for computational ease. In many cases the original values are applied, but these are sometimes scaled to allow for the neglect of anharmonicity, the incomplete incorporation of electron correlation, and the use of finite basis sets.