標(biāo)題: Titlebook: Quantum Chemistry; Fundamentals to Appl Tamás Veszprémi,Miklós Fehér Book 1999 Springer Science+Business Media New York 1999 chemical react [打印本頁] 作者: invoke 時(shí)間: 2025-3-21 19:55
書目名稱Quantum Chemistry影響因子(影響力)
書目名稱Quantum Chemistry影響因子(影響力)學(xué)科排名
書目名稱Quantum Chemistry網(wǎng)絡(luò)公開度
書目名稱Quantum Chemistry網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Quantum Chemistry被引頻次
書目名稱Quantum Chemistry被引頻次學(xué)科排名
書目名稱Quantum Chemistry年度引用
書目名稱Quantum Chemistry年度引用學(xué)科排名
書目名稱Quantum Chemistry讀者反饋
書目名稱Quantum Chemistry讀者反饋學(xué)科排名
作者: Estimable 時(shí)間: 2025-3-21 20:14
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.作者: 充氣女 時(shí)間: 2025-3-22 04:20
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.作者: 頂點(diǎn) 時(shí)間: 2025-3-22 04:43
http://image.papertrans.cn/q/image/781058.jpg作者: finite 時(shí)間: 2025-3-22 11:56
https://doi.org/10.1007/978-1-4615-4189-9chemical reaction; computational chemistry; quantum chemistry; quantum mechanics; spectroscopy; structure作者: 團(tuán)結(jié) 時(shí)間: 2025-3-22 13:14 作者: 疼死我了 時(shí)間: 2025-3-22 20:33
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.作者: coagulation 時(shí)間: 2025-3-23 00:19
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.作者: Hamper 時(shí)間: 2025-3-23 04:22
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.作者: 高爾夫 時(shí)間: 2025-3-23 08:18
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.作者: Engaged 時(shí)間: 2025-3-23 10:08
Chemical Reactionsf these molecules can now be routinely determined to a high accuracy with the help of quantum chemistry. In many cases, we can evaluate the quality of the calculated results by comparing them with experimental data.作者: Vsd168 時(shí)間: 2025-3-23 14:02
Calculations on Liquids and Solids molecular behavior in a vacuum or in an ideal gas. Chemists, on the other hand, are more interested in characterizing molecules in their natural environment, solutions being perhaps the most important medium. Clearly, if ab initio methods are to make predictions for real chemical problems, they must be able to deal with this issue in some way.作者: mutineer 時(shí)間: 2025-3-23 18:25 作者: 分散 時(shí)間: 2025-3-23 22:41
Book 1999spectroscopy; ..thermodynamics; ..chemical reactions;..solvent effects; and ..excited state chemistry. ..Theimportance of this field is underscored by the fact that the 1998Nobel Prize in Chemistry was awarded for the development of QuantumChemistry.作者: 一美元 時(shí)間: 2025-3-24 02:55
ructure;..spectroscopy; ..thermodynamics; ..chemical reactions;..solvent effects; and ..excited state chemistry. ..Theimportance of this field is underscored by the fact that the 1998Nobel Prize in Chemistry was awarded for the development of QuantumChemistry.978-1-4613-6879-3978-1-4615-4189-9作者: Sad570 時(shí)間: 2025-3-24 09:20 作者: 駁船 時(shí)間: 2025-3-24 14:36
ch graft-IPNs were synthesized by varying the ratios of CoP:PU. Uniaxial tension tests were performed on the resulting IPNs to measure the elastic modulus and strength whereas mode-I fracture toughness was measured under both quasi-static and dynamic loading conditions. A Hopkinson pressure bar was 作者: 赤字 時(shí)間: 2025-3-24 17:17 作者: 錢財(cái) 時(shí)間: 2025-3-24 21:47
Tamás Veszprémi,Miklós Fehér s.. The split Hopkinson pressure bar (SHPB) was used for the uniaxial compressive tests at high strain rates ranging from 1,200 to 3,710 s.. The pulse shaping technique was adopted for the SHPB tests to minimize wave dispersion and to facilitate stress equilibrium and constant-strain-rate deformati作者: 飛行員 時(shí)間: 2025-3-25 02:13
Tamás Veszprémi,Miklós Fehéres of crack growth. However, during the later stages the cracks in the two layers followed different paths with some amount of crack twisting. Similar experiments were also conducted under dynamic loading using a Hopkinson bar setup. High speed imaging was used to capture the dynamic phenomena. The 作者: fetter 時(shí)間: 2025-3-25 06:04 作者: 誘導(dǎo) 時(shí)間: 2025-3-25 10:56
Tamás Veszprémi,Miklós Fehérid (disc-shaped) specimens and thin annular (washer-shaped) specimens, although only the latter are used in the Purdue Kolsky bar tests. On the other hand, a pure torsional deformation is possible only for incompressible solid specimens. The differences between the stress states in solid and annular作者: CODE 時(shí)間: 2025-3-25 13:22
Tamás Veszprémi,Miklós Fehér s.. The split Hopkinson pressure bar (SHPB) was used for the uniaxial compressive tests at high strain rates ranging from 1,200 to 3,710 s.. The pulse shaping technique was adopted for the SHPB tests to minimize wave dispersion and to facilitate stress equilibrium and constant-strain-rate deformati作者: Emg827 時(shí)間: 2025-3-25 19:35 作者: Ambiguous 時(shí)間: 2025-3-25 21:01
Tamás Veszprémi,Miklós Fehérid (disc-shaped) specimens and thin annular (washer-shaped) specimens, although only the latter are used in the Purdue Kolsky bar tests. On the other hand, a pure torsional deformation is possible only for incompressible solid specimens. The differences between the stress states in solid and annular作者: 頭腦冷靜 時(shí)間: 2025-3-26 01:52
Tamás Veszprémi,Miklós Fehéres of crack growth. However, during the later stages the cracks in the two layers followed different paths with some amount of crack twisting. Similar experiments were also conducted under dynamic loading using a Hopkinson bar setup. High speed imaging was used to capture the dynamic phenomena. The 作者: 地殼 時(shí)間: 2025-3-26 07:26 作者: 下垂 時(shí)間: 2025-3-26 08:34
Tamás Veszprémi,Miklós Fehérid (disc-shaped) specimens and thin annular (washer-shaped) specimens, although only the latter are used in the Purdue Kolsky bar tests. On the other hand, a pure torsional deformation is possible only for incompressible solid specimens. The differences between the stress states in solid and annular作者: EXALT 時(shí)間: 2025-3-26 13:53
Tamás Veszprémi,Miklós Fehérpared with the traditional seat belt retractor. This is due to the ultra-fast deformation mechanism of the LN load limiter. In addition, we have also demonstrated that the force response of the LN-functionalized seat belt retractor can be tuned by controlling the working pressure of the LN load limi作者: 他一致 時(shí)間: 2025-3-26 19:15 作者: HERTZ 時(shí)間: 2025-3-26 22:55
Tamás Veszprémi,Miklós Fehérnteresting nonlinear condition. As such, it requires advanced mathematical elaboration to highlight the involved particulars. The topics elaborated herein are focused on the simplified formulations through the Mathieu and Hill’s equations, nonlinear resonances identified through perturbations techni作者: Facet-Joints 時(shí)間: 2025-3-27 03:03 作者: voluble 時(shí)間: 2025-3-27 06:44 作者: GROVE 時(shí)間: 2025-3-27 09:27 作者: Stagger 時(shí)間: 2025-3-27 15:24
Tamás Veszprémi,Miklós Fehére utilization of GFRP shield results in improved performance of RC tunnels against internal explosion. Also, the GFRP shield reduces the risk of long-term geotechnical effects in soil. Thus, it may be adequately utilized as a shielding layer over RC tunnels in order to improve the safety and blast r作者: Negotiate 時(shí)間: 2025-3-27 20:44
Postulates of Quantum Mechanicsiation, the temperature dependence of heat capacity and the Franck—Hertz experiment, to name just a few. The search for a solution to these issues led to the development of a brand-new theory, quantum mechanics.作者: Retrieval 時(shí)間: 2025-3-28 00:01
The Hartree-Fock Method and Its Consequencesn operator, comes from Eq. (4.16). We know that the determinant is simply the linear combination of product wave functions. Since the ..(.) operators affect only one function (the ..) from such a product and ..(.) affects only two (the i. and ..), a number of integrals will vanish from (6.1).作者: libertine 時(shí)間: 2025-3-28 04:03 作者: 不能約 時(shí)間: 2025-3-28 07:56
Beyond the Hartree-Fock Methodion coming from an averaged-out potential of all the other electrons. In reality, the electron–electron interaction changes instantaneously, or in other words, the movement of electrons is correlated. This is why the interaction energy of electrons is called the correlation energy.作者: 膽汁 時(shí)間: 2025-3-28 13:56 作者: 浮夸 時(shí)間: 2025-3-28 16:25
Molecular Structuretick fully to the Born—Oppenheimer approximation, we would need to follow a more exact but also more difficult path: solving the Schr?dinger equation containing both electronic and vibrational terms. Since the latter approach can be realistically achieved only in the case of molecules with at most a handful of atoms, we will not deal with it here.作者: 煩擾 時(shí)間: 2025-3-28 21:37 作者: 廢止 時(shí)間: 2025-3-29 02:13 作者: Facilities 時(shí)間: 2025-3-29 03:10
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 an作者: 極少 時(shí)間: 2025-3-29 09:49
Postulates of Quantum Mechanicshat mechanics, thermodynamics, and electrodynamics were complete and consistent theories and that only a few minor controversies required further explanation. These included black body radiation, Compton and photoelectric effects, the existence of line spectra (as opposed to continuum) and X-ray rad作者: giggle 時(shí)間: 2025-3-29 12:58
Playing with the Schr?dinger Equationthe appropriate Hamiltonian operator for the problem at hand. The kinetic energy operator is universal; it depends only on the number of particles in the system. The potential energy function is more characteristic of the system, and the difficulty of solution depends on its form. It is only possibl作者: corpus-callosum 時(shí)間: 2025-3-29 15:37 作者: Additive 時(shí)間: 2025-3-29 19:48
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.作者: cataract 時(shí)間: 2025-3-30 00:09
The Hartree-Fock Method and Its Consequencesns for calculating the energy (and other properties) of the wave function? We write down the expectation value of the energy, based on Eqs. (4.14)-(4.16):.where Ф is the Slater determinant of the system under study, ..(.) is the one-electron operator from (4.15), and ..(.) = (../..), the two-electro作者: Chameleon 時(shí)間: 2025-3-30 06:08
Beyond the Hartree-Fock Methodincreased, the asymptote for the calculated physical or chemical data is not the experimental value, but the Hartree–Fock limit. Remember that the energy difference between the HF limit and the exact nonrelativistic solution of the Schr?dinger equation is called the . This energy contribution arises作者: Noctambulant 時(shí)間: 2025-3-30 09:12 作者: 平常 時(shí)間: 2025-3-30 16:24
Molecular Structureuilibrium geometry of molecules is a viable task, at least if we assume the validity of the Born—Oppenheimer theorem. Even then, however, we still have two options. The easier approach (and certainly the one that is followed in the majority of cases) is to ignore the vibrational energy contribution.作者: precede 時(shí)間: 2025-3-30 20:31
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.作者: Fracture 時(shí)間: 2025-3-30 23:00 作者: 天文臺(tái) 時(shí)間: 2025-3-31 03:32 作者: FACET 時(shí)間: 2025-3-31 05:57
Calculations on Liquids and Solids molecular behavior in a vacuum or in an ideal gas. Chemists, on the other hand, are more interested in characterizing molecules in their natural environment, solutions being perhaps the most important medium. Clearly, if ab initio methods are to make predictions for real chemical problems, they mus作者: 出沒 時(shí)間: 2025-3-31 12:12
Ions and Excited Electronic Statesen open-shell species and this is partly the reason for the difficulties in dealing with them. (In rare cases, such as the O. and NO molecules, even ground-state species may be open shell.) The consideration of excited states is of great importance in many areas, such as photochemistry, fluorescence作者: GRUEL 時(shí)間: 2025-3-31 15:51 作者: invade 時(shí)間: 2025-3-31 20:27 作者: 謊言 時(shí)間: 2025-3-31 22:14
ers made from single monomer as desirable characteristics of the constituent polymers can be engineered into IPNs. In this study, an acrylic-based transparent graft Interpenetrating Polymer Networks or simply graft-IPNs were processed and their mechanical properties in general and fracture/failure b作者: 補(bǔ)角 時(shí)間: 2025-4-1 02:49 作者: EVEN 時(shí)間: 2025-4-1 08:31
Tamás Veszprémi,Miklós Fehértes ranging from 0.0001 to 3,710 s.. The mechanical response of PBXs at intermediate and high strain rates is important in the prediction of deformation modes of PBXs in a warhead system which undergoes severe dynamic loads. Inert PBX stimulants, which have analogous mechanical response to PBXs, wer
