標(biāo)題: Titlebook: Applications of Electronic Structure Theory; Henry F. Schaefer Book 1977 Springer Science+Business Media New York 1977 Atom.Observable.ab [打印本頁] 作者: Aggrief 時間: 2025-3-21 18:40
書目名稱Applications of Electronic Structure Theory影響因子(影響力)
書目名稱Applications of Electronic Structure Theory影響因子(影響力)學(xué)科排名
書目名稱Applications of Electronic Structure Theory網(wǎng)絡(luò)公開度
書目名稱Applications of Electronic Structure Theory網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Applications of Electronic Structure Theory被引頻次
書目名稱Applications of Electronic Structure Theory被引頻次學(xué)科排名
書目名稱Applications of Electronic Structure Theory年度引用
書目名稱Applications of Electronic Structure Theory年度引用學(xué)科排名
書目名稱Applications of Electronic Structure Theory讀者反饋
書目名稱Applications of Electronic Structure Theory讀者反饋學(xué)科排名
作者: Picks-Disease 時間: 2025-3-21 22:57
Direct Use of the Gradient for Investigating Molecular Energy Surfaces,ocedure. This method has some serious drawbacks both in efficiency and in numerical accuracy. Indeed, Hartree. observes that “the differentiation of a function specified only by a table of values ... is a notoriously unsatisfactory process, particularly if higher derivatives than the first are requi作者: Orchiectomy 時間: 2025-3-22 02:42 作者: 鞏固 時間: 2025-3-22 07:59 作者: 真 時間: 2025-3-22 11:04 作者: auxiliary 時間: 2025-3-22 15:59 作者: 紅腫 時間: 2025-3-22 18:39
A Personal Skill of Caring for Oneselfo . predictions of structure making no appeal to experimental data other than using the values of fundamental constants. Theoretical structures of this sort have been used for two main purposes. The first is to assess how well experimentally known structures are reproduced at a given level of theory作者: Accessible 時間: 2025-3-22 22:54 作者: 花爭吵 時間: 2025-3-23 05:10
A Personal Skill of Caring for Oneself application of the . techniques to the chemistry of transition metal compounds. However, with the technical developments which may be forecast for the next few years, this type of calculation will probably become much more common. In this vast field that is open to the quantum chemist (in an author作者: 灰姑娘 時間: 2025-3-23 09:24
R. Trent Codd III,Steven C. Hayesnd thus, among other things, play a vital role in helping extend and recalibrate semiempirical methods. . capability for treating . molecules is very important in this connection, since many of the most intriguing aspects of strained systems only appear in rather large systems (i.e., 223c5-10 heavy 作者: affinity 時間: 2025-3-23 10:44
Encyclopedia of Clinical Neuropsychologys. and pedagogically oriented journals. now contain serious discussions of this exciting new field for the beginning student. The reader can consult these various publications for details about earlier work which we cannot discuss here, as well as for many beautiful examples of experimental applications of photoelectron spectroscopy.作者: Indicative 時間: 2025-3-23 16:57 作者: lipoatrophy 時間: 2025-3-23 19:56 作者: Incorruptible 時間: 2025-3-23 22:12
https://doi.org/10.1007/978-1-4615-0107-7edral geometry for methane, but this chemical intuition has little to offer regarding possible structures which the molecule might adopt after being protonated. That is to say, there is no precedent in our accumulated experience for such a species, nor do we have the tools ready in our experimental arsenal to explore the issue.作者: DAUNT 時間: 2025-3-24 04:13
Barriers to Rotation and Inversion,wave functions to ascertain the physical origin of the barrier and provide a quantum mechanically well-defined, but simple picture of the mechanism have been more extensively developed for this topic than any other.作者: Endometrium 時間: 2025-3-24 09:26 作者: Altitude 時間: 2025-3-24 11:13
Implicit in the term of Schrodinger‘s equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin- guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required m作者: 使饑餓 時間: 2025-3-24 15:38 作者: Respond 時間: 2025-3-24 22:35
Encyclopedia of Clinical Neuropsychologytron is only loosely bound. It is therefore difficult to study many anionic species by conventional procedures. However, recently developed techniques such as matrix isolation. (for structural information) and ion cyclotron resonance. (for energetic information) provide promising new sources of experimental data.作者: Employee 時間: 2025-3-25 01:52
,Hydrogen Bonding and Donor—Acceptor Interactions,al MO calculations and model theories could be evaluated. Finally, these calculations have provided an important framework for understanding the chemical properties of the hydrogen bond, and its relation to other donor-acceptor interactions and to covalent bonds.作者: RENIN 時間: 2025-3-25 05:35 作者: 前兆 時間: 2025-3-25 07:51 作者: 飛鏢 時間: 2025-3-25 13:32
Molecular Fine Structure,en these spin multiplets are often very sensitive to the details of the charge distribution, they provide a test of the zero-order wave functions that are used to calculate them.* We are, therefore, dealing with weak forces that have conspicious, measurable, and calculable effects.作者: 開始發(fā)作 時間: 2025-3-25 16:40 作者: 交響樂 時間: 2025-3-25 20:36 作者: 裁決 時間: 2025-3-26 03:59 作者: 原告 時間: 2025-3-26 05:05
,Hydrogen Bonding and Donor—Acceptor Interactions,properties of hydrogen-bonded complexes prior to experimental observation. Second, the . calculations have been the standard against which semiempirical MO calculations and model theories could be evaluated. Finally, these calculations have provided an important framework for understanding the chemi作者: 責(zé)任 時間: 2025-3-26 12:01
Direct Use of the Gradient for Investigating Molecular Energy Surfaces,r fixed-nuclei approximation is sufficient: the nuclear motion takes place on an effective potential surface which is the sum of the electronic energy and the nuclear repulsion as a function of the nuclear coordinates. One of the main fields of quantum chemical activity is the study of these surface作者: POINT 時間: 2025-3-26 14:09 作者: FIN 時間: 2025-3-26 17:24
Strained Organic Molecules,els of limited application (e.g., .-electron theories for planar systems) to elaborate . models which include all electrons and are applicable to general molecular geometries.. Furthermore, the power of present generation computers means that these . techniques can now be feasibly applied to rather 作者: GEAR 時間: 2025-3-27 00:37 作者: 殺菌劑 時間: 2025-3-27 05:05 作者: 表否定 時間: 2025-3-27 06:59 作者: AVID 時間: 2025-3-27 11:12 作者: 入伍儀式 時間: 2025-3-27 15:19 作者: Femish 時間: 2025-3-27 21:21 作者: IVORY 時間: 2025-3-27 23:22 作者: obsolete 時間: 2025-3-28 04:21 作者: Wallow 時間: 2025-3-28 09:44 作者: 山崩 時間: 2025-3-28 10:55 作者: 帶子 時間: 2025-3-28 17:20
R. Trent Codd III,Steven C. Hayesels of limited application (e.g., .-electron theories for planar systems) to elaborate . models which include all electrons and are applicable to general molecular geometries.. Furthermore, the power of present generation computers means that these . techniques can now be feasibly applied to rather 作者: 油膏 時間: 2025-3-28 22:45 作者: 開玩笑 時間: 2025-3-29 00:09
Encyclopedia of Clinical Neuropsychologyulties arise because isolated anions are extremely fragile. Electron affinities are normally less than a few electron volts and, hence, the extra electron is only loosely bound. It is therefore difficult to study many anionic species by conventional procedures. However, recently developed techniques作者: ablate 時間: 2025-3-29 05:07
Encyclopedia of Clinical Neuropsychologychapter. Fortunately there are already several survey books available,. a new journal devoted to the field has been born,. reports of three separate international conferences have been published,. and two review articles especially relevant to theory have recently appeared.. Even elementary textbook作者: 發(fā)電機(jī) 時間: 2025-3-29 07:31
Jeffrey S. Kreutzer,John DeLuca,Bruce Caplane, these terms are usually neglected in the construction of electronic wave functions because they account for relatively small amounts of energy, typically on the order of cm.. Nevertheless, they can be measured to very high accuracy, such as in EPR experiments that probe the coupling of the electr作者: Infelicity 時間: 2025-3-29 12:26
https://doi.org/10.1007/978-1-4684-8541-7Atom; Observable; ab initio calculation; bonding; experiment; geometry; metals; molecule; quantum theory; spe
