標(biāo)題: Titlebook: Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules; The State of the Art Rodney J. Bartlett Conference proceedin [打印本頁(yè)] 作者: GLAZE 時(shí)間: 2025-3-21 16:46
書目名稱Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules影響因子(影響力)
書目名稱Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules影響因子(影響力)學(xué)科排名
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書目名稱Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules讀者反饋
書目名稱Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules讀者反饋學(xué)科排名
作者: Encapsulate 時(shí)間: 2025-3-21 20:24 作者: vertebrate 時(shí)間: 2025-3-22 02:23
Supersonic Cluster Beams: An Alternative Approach to Surface Science,ence. The new approach involves the study of small, bare clusters in the high vacuum of a molecular beam apparatus in much the same way that the more conventional type of surface science uses perfect single crystals in an ultra high vacuum surface machine. In both cases the object of study is a high作者: 集聚成團(tuán) 時(shí)間: 2025-3-22 08:16
Theoretical Characterization of Chemical Reactions of Importance in the Oxidation of Hydrocarbons: ntary chemical reactions involved in the oxidation of hydrogen and simple hydrocarbon fuels, e.g., methane, acetylene, and formaldehyde. Hydrocarbon oxidation is a complex free radical chain reaction involving many highly reactive species whose chemistry is difficult to characterize in the laborator作者: 匯總 時(shí)間: 2025-3-22 11:22
Dynamics Calculations Based on , Potential Energy Surfaces,nic structure calculations and the use of these surfaces for dynamics calculations. With accurate enough surfaces, these dynamics calculations may yield results that rival the accuracy attainable experimentally. When that is achieved one also benefits from the extra detail available in the theoretic作者: 廢止 時(shí)間: 2025-3-22 13:11 作者: 廢止 時(shí)間: 2025-3-22 20:16 作者: 網(wǎng)絡(luò)添麻煩 時(shí)間: 2025-3-22 22:12
Intermolecular Interactions Involving First Row Hydrides: Spectroscopic Studies of Complexes of HF,ion to the complexes of each of these hydrides with each other, the complexes with CO, CO., C.H., and C.H. are also examined. The studies of the complexes of NH. are complemented by recently obtained infrared-microwave double resonance results.作者: puzzle 時(shí)間: 2025-3-23 01:59
Vibrational and Rotational Transitions of Hydrogen Bonded Complexes from Theory and Experiment,plexes. However, what theory and experiment determine most directly are not precisely corresponding values, and so the differences are important in a detailed comparison. This point is considered here for certain of the primary questions that arise in studying weak complexes, such as bond strengths,作者: Obstreperous 時(shí)間: 2025-3-23 07:44
Ab Initio Calculations of Radiative Transition Probabilities in Diatomic Molecules,o calculate electric dipole moment and electronic transition moment functions of diatomic molecules and molecular ions. From these data radiative transition probabilities and lifetimes have been evaluated. It is demonstrated that the results are strongly dependent on electron correlation effects. Us作者: 北極熊 時(shí)間: 2025-3-23 10:31 作者: promote 時(shí)間: 2025-3-23 14:23 作者: 內(nèi)疚 時(shí)間: 2025-3-23 21:46 作者: Palate 時(shí)間: 2025-3-23 23:07
Scattering of X-Rays and High-Energy Electrons from Molecules: Comparison of , Calculations with Exn the theoretical investigation of electron scattering from molecular systems. It is well known that high-energy electron scattering measurements offer a reliable way of examining the quality of molecular wavefunctions and for estimating the molecular binding energy. It is generally accepted [1] tha作者: cognizant 時(shí)間: 2025-3-24 03:31 作者: 矛盾 時(shí)間: 2025-3-24 08:24 作者: 草率男 時(shí)間: 2025-3-24 12:33 作者: 撤退 時(shí)間: 2025-3-24 16:15 作者: Incorruptible 時(shí)間: 2025-3-24 19:13 作者: 子女 時(shí)間: 2025-3-25 00:49
https://doi.org/10.1007/978-981-99-5394-3advantage of a far more immediate connection to high level . theory. As an example of this new molecular cluster approach to surface science, dissociative chemisorption experiments are described for D. and N. on small clusters of a variety of transition metals.作者: 小說(shuō) 時(shí)間: 2025-3-25 04:08 作者: 并置 時(shí)間: 2025-3-25 08:05 作者: 欺騙世家 時(shí)間: 2025-3-25 12:29
Jaroslav Ne?et?il,Patrice Ossona de Mendezainties of the best experimental values. Often the calculated predictions appear to be more reliable than measured values. In some cases it has been found that empirical transition moment functions, which have been derived from measured relative intensities, exhibit an incorrect variation with the inter-nuclear distance.作者: commute 時(shí)間: 2025-3-25 16:15 作者: Collected 時(shí)間: 2025-3-25 21:13 作者: 巫婆 時(shí)間: 2025-3-26 00:28 作者: 嚴(yán)厲譴責(zé) 時(shí)間: 2025-3-26 04:58
Ab Initio SCF and CI Studies on the Ground State of the Water Molecule. III. Vibrational Analysis o of the method and its dependence on such variables as the quality of the electronic wavefunctions, subsequent analytical representations of the potential energy, and the particular application of the perturbation theory are discussed.作者: 可用 時(shí)間: 2025-3-26 10:55 作者: Neuropeptides 時(shí)間: 2025-3-26 13:48 作者: Magnitude 時(shí)間: 2025-3-26 17:12 作者: Collar 時(shí)間: 2025-3-26 22:55 作者: MAIZE 時(shí)間: 2025-3-27 04:28 作者: Acclaim 時(shí)間: 2025-3-27 07:43
Vibrational and Rotational Transitions of Hydrogen Bonded Complexes from Theory and Experiment, equilibrium structures, vibrational frequencies and interconversions. Particular reference is made to the hydrogen fluoride dimer where . calculations and experiment have been able to provide spectroscopic parameters to high accuracy.作者: 駭人 時(shí)間: 2025-3-27 09:38
Conference proceedings 1985 achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre- tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not a作者: 過(guò)剩 時(shí)間: 2025-3-27 17:21
l progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre- tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not a978-94-010-8917-3978-94-009-5474-8作者: Relinquish 時(shí)間: 2025-3-27 21:31
Dynamics Calculations Based on , Potential Energy Surfaces,ated for systems on which no experiments have been performed. An even more dramatic example is the ability of theory to provide opacity functions, which are transition probabilities as functions of impact parameter. These functions are absolutely unattainable experimentally.作者: 展覽 時(shí)間: 2025-3-27 22:06
Theoretical Dissociation Energies for Ionic Molecules,lating the electrons on both the anion and the metal is discussed..The theoretical dissociation energies (D.) are critically compared with the literature to rule out disparate experimental values. The theoretical studies combined with the experimental literature allow us to recommend D. values that 作者: 贊成你 時(shí)間: 2025-3-28 02:49 作者: Cougar 時(shí)間: 2025-3-28 06:19
Quantum Chemistry Beyond the Algebraic Approximation with Gaussian Geminals,er energies for He, Be, H. and LiH have been obtained, essentially matching previous accurate atomic results, and superseding decisively diatomic results. Coupled-pair results with the GTG basis obtained at the second-order level match other accurate Be and LiH results, and are far superior for He a作者: CRASS 時(shí)間: 2025-3-28 12:02
From Exact to Approximate Solutionsated for systems on which no experiments have been performed. An even more dramatic example is the ability of theory to provide opacity functions, which are transition probabilities as functions of impact parameter. These functions are absolutely unattainable experimentally.作者: bronchiole 時(shí)間: 2025-3-28 15:31
https://doi.org/10.1007/978-3-319-74283-0lating the electrons on both the anion and the metal is discussed..The theoretical dissociation energies (D.) are critically compared with the literature to rule out disparate experimental values. The theoretical studies combined with the experimental literature allow us to recommend D. values that 作者: 服從 時(shí)間: 2025-3-28 20:30 作者: 單獨(dú) 時(shí)間: 2025-3-28 23:07
,Eurykles und das r?mische Sparta,er energies for He, Be, H. and LiH have been obtained, essentially matching previous accurate atomic results, and superseding decisively diatomic results. Coupled-pair results with the GTG basis obtained at the second-order level match other accurate Be and LiH results, and are far superior for He a作者: 培養(yǎng) 時(shí)間: 2025-3-29 07:09 作者: 蔑視 時(shí)間: 2025-3-29 08:36 作者: 效果 時(shí)間: 2025-3-29 14:41
Sparsity Sensed with?Thinned Antenna Arraytheir multiplicities, zero-field splittings, and hyperfine interaction constants. This has proved to be particularly valuable in the study of small transition metal molecules and clusters where . theory is also being applied. A review of the experimental and theoretical knowledge of those molecules is brought up to date.作者: nepotism 時(shí)間: 2025-3-29 19:29
https://doi.org/10.1007/978-1-4419-7011-4ion to the complexes of each of these hydrides with each other, the complexes with CO, CO., C.H., and C.H. are also examined. The studies of the complexes of NH. are complemented by recently obtained infrared-microwave double resonance results.作者: paroxysm 時(shí)間: 2025-3-29 20:33 作者: 精密 時(shí)間: 2025-3-30 01:50
http://image.papertrans.cn/c/image/231043.jpg作者: travail 時(shí)間: 2025-3-30 04:22
Sparsity Sensed with?Thinned Antenna Arraytheir multiplicities, zero-field splittings, and hyperfine interaction constants. This has proved to be particularly valuable in the study of small transition metal molecules and clusters where . theory is also being applied. A review of the experimental and theoretical knowledge of those molecules 作者: extract 時(shí)間: 2025-3-30 11:40 作者: exquisite 時(shí)間: 2025-3-30 15:27 作者: Surgeon 時(shí)間: 2025-3-30 20:30 作者: Encumber 時(shí)間: 2025-3-30 23:20
From Exact to Approximate Solutionsnic structure calculations and the use of these surfaces for dynamics calculations. With accurate enough surfaces, these dynamics calculations may yield results that rival the accuracy attainable experimentally. When that is achieved one also benefits from the extra detail available in the theoretic作者: LURE 時(shí)間: 2025-3-31 02:45 作者: Adj異類的 時(shí)間: 2025-3-31 07:31
