標題: Titlebook: Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules; Mireille Defranceschi,Joseph Delhalle Boo [打印本頁] 作者: Falter 時間: 2025-3-21 18:49
書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules影響因子(影響力)
書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules影響因子(影響力)學(xué)科排名
書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules網(wǎng)絡(luò)公開度
書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules被引頻次
書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules被引頻次學(xué)科排名
書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules年度引用
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書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules讀者反饋
書目名稱Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules讀者反饋學(xué)科排名
作者: Ancillary 時間: 2025-3-21 22:14
The Analytic Structure of Atomic and Molecular Wavefunctions and its Impact on the Rate of Convergens the rate of convergence of a variational (Rayleigh-Ritz) calculation as the number of basis functions is increased. I shall present some illustrative examples of variational basis-set calculations on both simple model systems and more complicated systems of greater physical relevance, such as the 作者: 流出 時間: 2025-3-22 03:00 作者: Stagger 時間: 2025-3-22 04:56 作者: 使熄滅 時間: 2025-3-22 10:55
Very Accurate Calculations for Diatomic, Neutral and Anionic Systems with Numerical Orbitalsmic molecules with the many body perturbation theory (MBPT) and the coupled cluster (CC) method. This composite produces the most accurate results ever obtained for diatomic systems. We also show applications of the present technique to study ground and excited states of anions of polar diatomic mol作者: escalate 時間: 2025-3-22 13:51 作者: 鋼筆尖 時間: 2025-3-22 18:09 作者: scotoma 時間: 2025-3-23 01:04 作者: 雄偉 時間: 2025-3-23 04:46 作者: candle 時間: 2025-3-23 05:49 作者: 懦夫 時間: 2025-3-23 12:33 作者: 不可思議 時間: 2025-3-23 13:53
A Momentum Space Approach to Improve , Hartree-Fock Results Based on the LCAO-GTF Approximationh have inherent deficiencies. A preliminary study toward a systematic use of the iteration-variation method expressed in momentum space to improve molecular properties calculated at the Hartree-Fock level by standard quantum chemistry methods is presented. The results obtained for the hydrogen atom,作者: FLIC 時間: 2025-3-23 21:39 作者: commune 時間: 2025-3-24 00:09
M?ller Plesset Calculations with Explicitly Correlated Wave Functionspendent pair correlation functions, which takes care of the correlation cusp. The calculated second-order pair energies are accurate to within a few millihartree in comparison with the estimated exact values. In particular, second-order energies of 425.1, 819.0, 360.3 and 265.9 mE. have been obtaine作者: 事物的方面 時間: 2025-3-24 03:42
Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules作者: GRILL 時間: 2025-3-24 08:10
1389-2185 op on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till978-94-010-7547-3978-94-009-2329-4Series ISSN 1389-2185 作者: 果仁 時間: 2025-3-24 14:34
Basic Mathematical Properties of Electronic Wave Functions in Momentum Spacehe Schr?dinger equation in momentum space is discussed and singular points for the amplitudes are located. An exact local potential is described and the associated amplitude is examined. Other examples illustrating the importance of complex function theory in momentum space are described.作者: Incorruptible 時間: 2025-3-24 17:41 作者: originality 時間: 2025-3-24 19:45 作者: 碎石 時間: 2025-3-25 02:56
Computational Strategies and New Applications in Green’s Function Monte CarloThe computational algorithm of the short-time fixed-node Green’s function Monte Carlo method is discussed, and applications of the method to the study of small atomic and molecular systems, electron-positron systems and electron-hole pairs in semiconductor crystallites are reviewed.作者: Rodent 時間: 2025-3-25 05:53
Fully Numerical Calculations for Diatomic SystemsThe fully numerical, finite-difference successive overrelaxation approach developed in the author’s group for molecular Schr?dinger (or second order Dirac) equations is outlined. The latest numerical results are summarized, including Q(Li) from LiF, the dipole moment of the molecular ion ArH. and He—He interatomic potentials.作者: 膠水 時間: 2025-3-25 10:10 作者: Efflorescent 時間: 2025-3-25 15:03 作者: 死亡 時間: 2025-3-25 18:25
The Analytic Structure of Atomic and Molecular Wavefunctions and its Impact on the Rate of Convergens the rate of convergence of a variational (Rayleigh-Ritz) calculation as the number of basis functions is increased. I shall present some illustrative examples of variational basis-set calculations on both simple model systems and more complicated systems of greater physical relevance, such as the helium atom and small multi-center molecules.作者: 代替 時間: 2025-3-25 21:01
Stochastic Methods in Quantum Mechanics between quantum mechanics and stochastic processes may be used to compute quantum observables (Monte Carlo simulation). The problems in applying stochastic methods to fermion systems are discussed and a few illustrative results for atoms and molecules are presented.作者: Constituent 時間: 2025-3-26 03:47 作者: inflame 時間: 2025-3-26 04:38
Electronic Structure Theory in Momentum Spaceition space. As proved by the examples of H. and H., the molecular orbitals of polyatomic molecules can be computed without resorting to expansions in terms of basis functions, by solving the momentum space Hartree-Fock equations numerically. A special attention is paid to the integration scheme involving p, θ and φ polar coordinates.作者: 混合,攙雜 時間: 2025-3-26 10:49 作者: single 時間: 2025-3-26 14:29
Finite Element Method for the Accurate Solution of Diatomic Moleculescalculations of H. and Hartree-Fock-Slater calculations of molecules like N. and CO have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10.8 a.u., which is demonstrated for N..作者: 熱情贊揚 時間: 2025-3-26 19:47 作者: Vldl379 時間: 2025-3-26 22:38
https://doi.org/10.1007/978-94-009-2329-4Approximation; Interpolation; Mathematica; algorithms; diatomic molecule; molecule; numerical methods作者: 制定法律 時間: 2025-3-27 03:51
978-94-010-7547-3Kluwer Academic Publishers 1989作者: 討人喜歡 時間: 2025-3-27 07:28
Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules978-94-009-2329-4Series ISSN 1389-2185 作者: 無所不知 時間: 2025-3-27 10:28 作者: curettage 時間: 2025-3-27 16:15
Quantum Chemistry by Random Walk: High Accuracy for Large Moleculesout 5.0 and 9.0 kcal/mole, respectively, above the experimentally determined values for these systems. It appears that similar accuracies may be obtained in calculations for molecular systems of many more electrons without greatly increasing the computation effort required.作者: 慢跑 時間: 2025-3-27 19:24
M?ller Plesset Calculations with Explicitly Correlated Wave Functionsillihartree in comparison with the estimated exact values. In particular, second-order energies of 425.1, 819.0, 360.3 and 265.9 mE. have been obtained for the ground states of Mg, Ca,H2O and CH4 respectively.作者: floaters 時間: 2025-3-27 23:55
Numerical Determination of Non-Relativistic and Relativistic Pair Correlation exact treatment, and for larger atoms. The extension to the relativistic case is possible using projection operators for positive energy states. Applications to the hyperfine structure, isotope shifts and weak interactions in atomic physics are discussed.作者: podiatrist 時間: 2025-3-28 04:07
Prolate Spheroidal Wavefunctionsc systems such as alkali dimers (when combined with Pluvinage’s method) and their positive ions as well as multiply charged diatomic ions involved in molecular theory of ion-atom low-energy collisions.作者: 性別 時間: 2025-3-28 09:32 作者: 未完成 時間: 2025-3-28 14:03 作者: Pelvic-Floor 時間: 2025-3-28 15:10
Book 1989they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for num作者: 瑪瑙 時間: 2025-3-28 21:41
The Development of an Efficient Numerical Orbital Algorithm for Polyatomic Systems: A Review of the reasingly apparent. In particular, there is still no systematic way to increase the size of the basis set or to reliably estimate the basis set truncation error despite a number of recent studies [2].作者: nocturia 時間: 2025-3-29 01:59 作者: grudging 時間: 2025-3-29 06:10 作者: 熔巖 時間: 2025-3-29 07:19 作者: 使厭惡 時間: 2025-3-29 12:58
C. A. Colinge,W. Xiong,C. R. Cleavelin,Jean-Pierre Colingertant. In addition to observing the normal precautions, one must also take into account the variations of physical properties that occur at low temperatures. At these tempera- tures, some properties not only exhibit large differences from their normal values but also can vary widely over a small tem作者: neoplasm 時間: 2025-3-29 16:23
Marcel van Oijen,Mark Brewer theory ofabelianvarieties originated in the beginning of theninetheenthcentrury with the work of Abel and Jacobi. The subjectofthis book is the theory of abelian varieties over the fieldof complex numbers, and it covers the main results of thetheory, both classic and recent, in modern language. It 作者: 公司 時間: 2025-3-29 20:25
Christian Wolferation in the number of new state policies adopted with the intent of increasing the number citizens with a postsecondary credential. Nevertheless, significant variation exists across states’ willingness to take up the innovation cause, that is, the willingness to embrace new innovations in higher 作者: Scintillations 時間: 2025-3-30 00:47 作者: 披肩 時間: 2025-3-30 05:48 作者: OVER 時間: 2025-3-30 10:00
The ,: A Road not Takenunist state apparatus in so many countries has left behind a variety of groups in those countries struggling to attain or rather to reattain the standpoint of civil society. At the same time the distinctively contemporary social theorizing of our own political culture, theorizing which gives a voice作者: 和平 時間: 2025-3-30 16:16 作者: 羊欄 時間: 2025-3-30 17:18
Prediction of Regular Search Tree Growth by Spectral Analysis number of nodes in the brute-force search tree for a given depth and the equilibrium distribution of the heuristicestimate. Since the latter can be approximated by random sampling, we accurately predict the number of nodes in the brute-force search tree for large depth in closed form by analyzing t作者: CAB 時間: 2025-3-30 21:48
Finding Images with Similar Lighting Conditions in Large Photo Collectionss interact with the atmosphere and create a global illumination that determines the way we perceive objets in the world. Lately, exploration of the sky like the main illuminance component has began to be explored in Computer Vision. Some of these studies could be classified like color-based algorith作者: 悄悄移動 時間: 2025-3-31 00:52
Parental Employment and Family Formation,s as parents? This chapter will address this question by collecting together the information that is now available, from published sources and from our own analyses, about the various choices and constraints that couples face over the period of family formation. In particular we are interested in do作者: originality 時間: 2025-3-31 06:49 作者: Hormones 時間: 2025-3-31 11:20
Provocative Discography,operator-induced pain provocation and assessment of the patient’s response. The results of discography influence not only the surgical decision-making process but also the number of levels to be operated upon.作者: Clinch 時間: 2025-3-31 14:24 作者: LURE 時間: 2025-3-31 21:30
Philip J. Morris,K. Viswanathander W?rmebildung im Muskel in Beziehung, indem wir uns zur Aufgabe stellen, diese W?rme sowohl in ihrer absoluten Gr??e wie in ihrem Zeitverlauf aus den gleichzeitig nachweisbaren chemischen Prozessen zu erkl?ren.作者: fodlder 時間: 2025-4-1 01:10
Travis D. Breaux,David G. Gordonhe effects of lying in public discourse. Next, we turn to the study of lying in games. First, a game-theoretical analysis is used to explain how the possibility of lying makes games such as Liar’s Dice interesting, and how lying is put to use in optimal strategies for playing the game. This is the o作者: precede 時間: 2025-4-1 04:23
Sorghum Breeding,. In India, many improved high yielding hybrids and varieties of kharif, rabi, forage, and sweet sorghum, suitable to different zones/states, have been released for cultivation, which resulted in higher production and productivity. Trait-based approach for the genetic improvement of sorghum has been作者: Diatribe 時間: 2025-4-1 06:32 作者: Gerontology 時間: 2025-4-1 10:58
Book 2007Bressan. Bressan’s notes start with an extensive review of the theory of hyperbolic conservation laws. Then he introduces the vanishing viscosity approach and explains clearly the building blocks of the theory in particular the crucial role of the decomposition by travelling waves. Serre focuses on 作者: Myocyte 時間: 2025-4-1 15:29 作者: 有罪 時間: 2025-4-1 21:28
Book 2022erous high-resolution images and case studies, the book explains in a highly accessible manner when and how to use VOE. It teaches how to differ between a normal and a pathological animal ear and guides the reader in diagnosing a particular disease. The book‘s main section provides in-depth informat
