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The Journal of Physical Chemistry A最新文献

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IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24
Luka Dockx, Bálint Sztáray* and Anthony D. Dutoi*, 
{"title":"","authors":"Luka Dockx, Bálint Sztáray* and Anthony D. Dutoi*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c03431","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Expectation Value-pCCD-Based Methods for Single-Electron Properties. 基于期望值的单电子性质分析方法。
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24 Epub Date: 2025-07-15 DOI: 10.1021/acs.jpca.5c03859
Rahul Chakraborty, Somayeh Ahmadkhani, Julian Świerczyński, Katharina Boguslawski, Paweł Tecmer
{"title":"Expectation Value-pCCD-Based Methods for Single-Electron Properties.","authors":"Rahul Chakraborty, Somayeh Ahmadkhani, Julian Świerczyński, Katharina Boguslawski, Paweł Tecmer","doi":"10.1021/acs.jpca.5c03859","DOIUrl":"10.1021/acs.jpca.5c03859","url":null,"abstract":"<p><p>Expectation-value-coupled cluster theory (XCC) offers a simple avenue for molecular property evaluation. However, its potential has not been fully explored for the new computationally inexpensive CC models, such as pair-coupled cluster doubles (pCCD) and post-pCCD extensions. To that end, we implemented and explored one-electron reduced density matrices in the explicitly connected commutator expansion of the expectation value framework [<i>J. Chem. Phys.</i> <b>2006</b>, 125, 184109] using pCCD, frozen pair Coupled Cluster (fpCC), and frozen pair linearized Coupled Cluster (fpLCC) variants. The expectation-value-based density matrices are calculated directly using the cluster amplitudes and are computationally cheaper than the corresponding response CC densities, as we bypass solving the computationally expensive Λ-equations. The performance of this approach, when combined with the pCCD-based methods, is assessed against the dipole and quadrupole moments of molecules of a varying chemical nature. We benchmarked our results against the response of CCSD(T) using Hartree-Fock canonical orbitals and variationally optimized pCCD orbitals. Our study highlights that localized pCCD orbitals are a good choice for computing one-electron properties of organic molecules.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6713-6732"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24
Hector Prats*, 
{"title":"","authors":"Hector Prats*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c02802","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Role of Anharmonicity in the HC*D Chromophore in Vibrational Circular Dichroism Spectra and Optical Rotation Data. HC*D发色团的非调和性在振动圆二色光谱和旋光数据中的作用。
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24 Epub Date: 2025-07-14 DOI: 10.1021/acs.jpca.5c03064
Marco Fusè, Giovanna Longhi, Giuseppe Mazzeo, Julien Bloino, Sergio Abbate
{"title":"The Role of Anharmonicity in the HC*D Chromophore in Vibrational Circular Dichroism Spectra and Optical Rotation Data.","authors":"Marco Fusè, Giovanna Longhi, Giuseppe Mazzeo, Julien Bloino, Sergio Abbate","doi":"10.1021/acs.jpca.5c03064","DOIUrl":"10.1021/acs.jpca.5c03064","url":null,"abstract":"<p><p>The vibrational circular dichroism (VCD) spectra in the CD-stretching region of (<i>R</i>)-(-)-neopentyl-1d-halides (Cl and Br), (<i>R</i>)-(+)-1-exo-d<sub>1</sub>-camphor, and (<i>S</i>)-(+)-1-phenylethane-1-d<sub>1</sub> (and (<i>S</i>)-(+)-1-phenylethane-1,2,2,2-d<sub>4</sub>) are correctly interpreted by properly including anharmonicity, both mechanical and electrical, with DFT calculations. This result is noteworthy, since the spectroscopic range containing the CD-stretching transitions is always rich in features attributed to overtone and combination transitions. The importance of the reported simulations is thought to go beyond the cases discussed here and to be applicable to other molecules containing the HC*D fragment and, more generally, CD, a point that is rising in importance after the FDA's approval of deuterated drugs. Furthermore, proper treatment of anharmonicity helps in the interpretation of other observables, like e.g., specific optical rotations (OR).</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6615-6622"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144635772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24
Daniel J. Heintzelman, Jane A. Knappenberger and Kenneth L. Knappenberger Jr.*, 
{"title":"","authors":"Daniel J. Heintzelman,&nbsp;Jane A. Knappenberger and Kenneth L. Knappenberger Jr.*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c03523","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24
Xiaoxi Xu, Bayaer Buren* and Maodu Chen*, 
{"title":"","authors":"Xiaoxi Xu,&nbsp;Bayaer Buren* and Maodu Chen*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c02235","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24
Wilma Rishko, Rahul Somni, Dominic Davis, Simone Raugei, Marcel D. Baer and Samantha I. Johnson*, 
{"title":"","authors":"Wilma Rishko,&nbsp;Rahul Somni,&nbsp;Dominic Davis,&nbsp;Simone Raugei,&nbsp;Marcel D. Baer and Samantha I. Johnson*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"129 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5c03905","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Infrared Spectra of UFn (n = 1-4) in Solid Ne and Ar Matrices: Symmetry-Breaking D2d Structure of UF4. 固体Ne和Ar基质中UF4 （n = 1-4）的红外光谱：UF4的对称破缺D2d结构
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24 Epub Date: 2025-06-13 DOI: 10.1021/acs.jpca.5c01356
Jianfeng Lin, Chaofan Li, Zhiming Li, Xuefeng Wang, Haijun Dang, Wenli Zou, Zhichao Liu, Yue Ma, Junwei Yang, Haitao Zhang, Qiang Jin, Zongyuan Chen, Bingbing Suo, Xiaowei Yi, Zhijun Guo
{"title":"Infrared Spectra of UF<sub><i>n</i></sub> (<i>n</i> = 1-4) in Solid Ne and Ar Matrices: Symmetry-Breaking <i>D</i><sub>2<i>d</i></sub> Structure of UF<sub>4</sub>.","authors":"Jianfeng Lin, Chaofan Li, Zhiming Li, Xuefeng Wang, Haijun Dang, Wenli Zou, Zhichao Liu, Yue Ma, Junwei Yang, Haitao Zhang, Qiang Jin, Zongyuan Chen, Bingbing Suo, Xiaowei Yi, Zhijun Guo","doi":"10.1021/acs.jpca.5c01356","DOIUrl":"10.1021/acs.jpca.5c01356","url":null,"abstract":"<p><p>This study addresses two persistent challenges in uranium fluoride chemistry: resolving decades-long spectral assignment conflicts across UF<sub>2</sub>, UF<sub>3</sub>, and UF<sub>4</sub> species, and conclusively settling the symmetry controversy of UF<sub>4</sub>. By the cryogenic matrix isolation IR spectroscopy technique in combination with relativistic quantum chemical calculations, we experimentally tracked the stepwise formation of UF to UF<sub>6</sub> in neon and argon matrices. Theoretical validation has led to a reassignment of the infrared absorption bands for UF<sub>2</sub>, UF<sub>3</sub>, and UF<sub>4</sub>, defining their molecular geometries. While UF<sub>2</sub> exhibits a V-shaped <i>C</i><sub>2<i>v</i></sub> structure and UF<sub>3</sub> has a pyramidal <i>C</i><sub>3<i>v</i></sub> configuration, UF<sub>4</sub> adopts a <i>D</i><sub>2<i>d</i></sub> geometry rather than a <i>T</i><sub><i>d</i></sub> symmetry, arising from the Jahn-Teller distortion, which was verified by complete active space second-order perturbation theory (CASPT2) calculations incorporating spin-orbit coupling, supporting predictions from relativistic density functional theory and BW-MRCCSD calculations by Johnson et al. Moreover, weak van der Waals interactions between UF<sub><i>n</i></sub> (<i>n</i> = 2-4) and argon atoms induced vibrational redshift. Bonding analyses revealed that U-F bonds in UF<sub><i>n</i></sub> (<i>n</i> = 1-6) possess dual ionic-covalent character, with ionic contributions of 78-88%. The covalent enhancement in fluorides arises from the overlap of U 5f/6d orbitals with F 2p orbitals and their near-degeneracy. These findings reconcile historical discrepancies, establish definitive benchmarks, and advance uranium fluoride chemistry for nuclear fuel applications.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6553-6561"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144289353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Automated Quantum Chemistry Code Generation with the p†q Package. 自动量子化学代码生成与p†q包。
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24 Epub Date: 2025-07-14 DOI: 10.1021/acs.jpca.5c00329
Marcus D Liebenthal, Stephen H Yuwono, Lauren N Koulias, Run R Li, Nicholas C Rubin, A Eugene DePrince
{"title":"Automated Quantum Chemistry Code Generation with the p<sup>†</sup>q Package.","authors":"Marcus D Liebenthal, Stephen H Yuwono, Lauren N Koulias, Run R Li, Nicholas C Rubin, A Eugene DePrince","doi":"10.1021/acs.jpca.5c00329","DOIUrl":"10.1021/acs.jpca.5c00329","url":null,"abstract":"<p><p>This article summarizes recent updates to the p<sup>†</sup>q package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly referenced many-body quantum chemistry methods such as coupled-cluster (CC) and equation-of-motion (EOM) CC theory. Since 2021, the functionality in p<sup>†</sup>q has expanded to include boson operators, coupled fermion-boson operators, unitary cluster operators, non-particle-conserving EOM operators, spin tracing, multiple single-particle subspaces, and more. Additional developments allow for the generation of C++ and Python code that minimizes floating-point operations via contraction order optimization, subexpression elimination, and the fusion of similar terms.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6679-6693"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144635764","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction to "Developing Red and Near-Infrared Delayed Fluorescence Emission in Nitrogen-Substituted Donor-Acceptor Polycyclic Hydrocarbon OLED Emitters: A Theoretical Study". 对“氮取代给受体多环烃有机发光材料的红光和近红外延迟荧光发射：理论研究”的修正。
IF 2.7 2区 化学
The Journal of Physical Chemistry A Pub Date : 2025-07-24 Epub Date: 2025-07-14 DOI: 10.1021/acs.jpca.5c04457
Smruti Ranjan Sahoo, Glib V Baryshnikov, Hans Ågren
{"title":"Correction to \"Developing Red and Near-Infrared Delayed Fluorescence Emission in Nitrogen-Substituted Donor-Acceptor Polycyclic Hydrocarbon OLED Emitters: A Theoretical Study\".","authors":"Smruti Ranjan Sahoo, Glib V Baryshnikov, Hans Ågren","doi":"10.1021/acs.jpca.5c04457","DOIUrl":"10.1021/acs.jpca.5c04457","url":null,"abstract":"","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6733-6734"},"PeriodicalIF":2.7,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144635765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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