The Journal of chemical physics最新文献_第3页

A computational inspection of the dissociation energy of mid-sized organic dimers. 中等大小有机二聚体解离能的计算检验。

The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0093557

J. Czernek, J. Brus, V. Czerneková

{"title":"A computational inspection of the dissociation energy of mid-sized organic dimers.","authors":"J. Czernek, J. Brus, V. Czerneková","doi":"10.1063/5.0093557","DOIUrl":"https://doi.org/10.1063/5.0093557","url":null,"abstract":"The gas-phase value of the dissociation energy (D0) is a key parameter employed in both experimental and theoretical descriptions of noncovalent complexes. The D0 data were obtained for a set of mid-sized organic dimers in their global minima which was located using geometry optimizations that applied ample basis sets together with either the conventional second-order Møller-Plesset (MP2) method or several dispersion-corrected density-functional theory (DFT-D) schemes. The harmonic vibrational zero-point (VZP) and deformation energies from the MP2 calculations were combined with electronic energies from the coupled cluster theory with singles, doubles, and iterative triples [CCSD(T)] extrapolated to the complete basis set (CBS) limit to estimate D0 with the aim of inspecting values that were most recently measured, and an analogous comparison was performed using the DFT-D data. In at least one case (namely, for the aniline⋯methane cluster), the D0 estimate that employed the CCSD(T)/CBS energies differed from experiment in the way that could not be explained by a possible deficiency in the VZP contribution. Curiously, one of the DFT-D schemes (namely, the B3LYP-D3/def2-QZVPPD) was able to reproduce all measured D0 values to within 1.0 kJ/mol from experimental error bars. These findings show the need for further measurements and computations of some of the complexes. In order to facilitate such studies, the physical nature of intermolecular interactions in the investigated dimers was analyzed by means of the DFT-based symmetry-adapted perturbation theory.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"68 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121106954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Mechanisms of the antiferro-electric ordering in superprotonic conductors Cs3H(SeO4)2 and Cs3D(SeO4)2. 超质子导体Cs3H(SeO4)2和Cs3D(SeO4)2中反铁电有序机制

The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0088230

H. Matsui, Kakeru Fukuda, Saki Takano, Y. Ikemoto, Takahiko Sasaki, Y. Matsuo

引用次数: 0

Electronic densities and valence bond wave functions. 电子密度和价键波函数。

The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0094554

D. Hagebaum-Reignier, J. Racine, S. Humbel

引用次数: 1

All-experimental analysis of doubly resonant sum-frequency generation spectra for Franck-Condon and Herzberg-Teller vibronic modes. Franck-Condon和Herzberg-Teller振动模式双共振和频率产生谱的全实验分析。

The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0091374

B. Busson

引用次数: 4

Protein conformational changes and protonation dynamics probed by a single shot using quantum-cascade-laser-based IR spectroscopy. 利用基于量子级联激光的红外光谱单次探测蛋白质构象变化和质子化动力学。

The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0088526

Luiz Schubert, Pit Langner, D. Ehrenberg, V. Lórenz-Fonfría, J. Heberle

引用次数: 7

Formation and detection of metastable formic acid in a supersonic expansion: High resolution infrared spectroscopy of the jet-cooled cis-HCOOH conformer. 超音速膨胀中亚稳态甲酸的形成和检测:射流冷却顺式- hcooh构象的高分辨率红外光谱。

The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0093401

K. Doney, A. Kortyna, Ya-Chu Chan, D. Nesbitt

{"title":"Formation and detection of metastable formic acid in a supersonic expansion: High resolution infrared spectroscopy of the jet-cooled cis-HCOOH conformer.","authors":"K. Doney, A. Kortyna, Ya-Chu Chan, D. Nesbitt","doi":"10.1063/5.0093401","DOIUrl":"https://doi.org/10.1063/5.0093401","url":null,"abstract":"High-resolution direct absorption infrared spectra of metastable cis-formic acid (HCOOH) trapped in a cis-well resonance behind a 15 kcal/mol barrier are reported for the first time, with the energetically unstable conformer produced in a supersonic slit plasma expansion of trans-formic acid/H2 mixtures. We present a detailed high-resolution rovibrational analysis for cis-formic acid species in the OH stretch (ν1) fundamental, providing first precision vibrational band origin, rotational constants, and term values, which in conjunction with ab initio calculations at the couple-cluster with single, double, and perturbative triple [CCSD(T)]/ANOn (n = 0, 1, 2) level support the experimental assignments and establish critical points on the potential energy surface for internal rotor trans-to-cis isomerization. Relative intensities for a- and b-type transitions observed in the spectra permit the transition dipole moment components to be determined in the body fixed frame and prove to be in good agreement with ab initio CCSD(T) theoretical estimates but in poor agreement with simple bond-dipole predictions. The observed signal dependence on H2 in the discharge suggests the presence of a novel H atom radical chemical mechanism for strongly endothermic \"up-hill\" internal rotor isomerization between trans- and cis-formic acid conformers.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132403859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Publisher's Note: "Does the composition in PtGe clusters play any role in fighting CO poisoning?" [J. Chem. Phys. 156, 174301 (2022)]. 出版商注:“PtGe簇中的成分对对抗一氧化碳中毒有作用吗?”[J。化学。物理学报，2004,17(5):557 - 557。

The Journal of chemical physics Pub Date : 2022-05-28 DOI: 10.1063/5.0098161

Andoni Ugartemendia, J. M. Mercero, A. de Cózar, E. Jimenez-Izal

引用次数: 0

Finding critical points and reconstruction of electron densities on grids. 网格上电子密度的临界点寻找与重构。

The Journal of chemical physics Pub Date : 2022-05-26 DOI: 10.1063/5.0090232

A. Otero-de-la-Roza

{"title":"Finding critical points and reconstruction of electron densities on grids.","authors":"A. Otero-de-la-Roza","doi":"10.1063/5.0090232","DOIUrl":"https://doi.org/10.1063/5.0090232","url":null,"abstract":"The quantum theory of atoms in molecules (QTAIM), developed by Bader and co-workers, is one of the most popular ways of extracting chemical insight from the results of quantum mechanical calculations. One of the basic tasks in QTAIM is to locate the critical points of the electron density and calculate various quantities (density, Laplacian, etc.) on them since these have been found to correlate with molecular properties of interest. If the electron density is given analytically, this process is relatively straightforward. However, locating the critical points is more challenging if the density is known only on a three-dimensional uniform grid. A density grid is common in periodic solids because it is the natural expression for the electron density in plane-wave calculations. In this article, we explore the reconstruction of the electron density from a grid and its use in critical point localization. The proposed reconstruction method employs polyharmonic spline interpolation combined with a smoothing function based on the promolecular density. The critical point search based on this reconstruction is accurate, trivially parallelizable, works for periodic and non-periodic systems, does not present directional lattice bias when the grid is non-orthogonal, and locates all critical points of the underlying electron density in all tests studied. The proposed method also provides an accurate reconstruction of the electron density over the space spanned by the grid, which may be useful in other contexts besides critical point localization.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"56 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125435096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6

Correlation lengths in nanoconfined water and transport properties. 纳米承压水的相关长度与输运性质。

The Journal of chemical physics Pub Date : 2022-05-23 DOI: 10.1063/5.0090811

Shubham Kumar, B. Bagchi

{"title":"Correlation lengths in nanoconfined water and transport properties.","authors":"Shubham Kumar, B. Bagchi","doi":"10.1063/5.0090811","DOIUrl":"https://doi.org/10.1063/5.0090811","url":null,"abstract":"We report the existence of disparate static and dynamic correlation lengths that could describe the influence of confinement on nanoconfined water (NCW). Various aspects of viscous properties, such as anisotropy and viscoelasticity, of NCW are studied by varying the separation distance \"d\" between two confining hydrophobic plates. The transverse component of the mean square stress exhibits slow spatial decay (measured from the surface) beyond ∼1.8 nm, which was not reported before. The static correlation length obtained from fitting the exponential decay of the transverse mean-square stress with d is 0.75 nm, while the decay time of the stress-stress time correlation function gives a dynamic correlation length of only 0.35 nm. The shortness of the dynamic correlation length seems to arise from the low sensitivity of orientational relaxation to confinement. In the frequency-dependent viscosity, we observe a new peak at about 50 cm-1 that is not present in the bulk. This new peak is prominent even at 3 nm separations. The peak is absent in the bulk, although it is close to the intermolecular -O-O-O- bending mode well known in liquid water. We further explore the relationship between diffusion and viscosity in NCW by varying d.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"11 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123521428","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Osmotic second virial coefficients for hydrophobic interactions as a function of solute size. 疏水相互作用的渗透次维里系数与溶质大小的关系。

The Journal of chemical physics Pub Date : 2022-05-23 DOI: 10.1063/5.0097547

Hidefumi Naito, R. Okamoto, T. Sumi, K. Koga

引用次数: 2