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Probing the Rydbergization of Water through the Stabilization Method. 用稳定化法探讨水的溶蚀作用。
IF 4.3
ACS Physical Chemistry Au Pub Date : 2025-08-13 eCollection Date: 2025-09-24 DOI: 10.1021/acsphyschemau.5c00058
Pedro A S Randi, Paulo Limão-Vieira, Márcio H F Bettega
{"title":"Probing the Rydbergization of Water through the Stabilization Method.","authors":"Pedro A S Randi, Paulo Limão-Vieira, Márcio H F Bettega","doi":"10.1021/acsphyschemau.5c00058","DOIUrl":"10.1021/acsphyschemau.5c00058","url":null,"abstract":"<p><p>A molecular orbital or electronically excited state may change its character, from Rydberg or mixed valence-Rydberg to valence, as dissociation progresses. This geometrical dependency of the electronically excited states is known as Rydbergization. Recently, we proposed a new approach to characterizing the nature of electronically excited states based on the stabilization method [Randi P. A S, et al. J. Phys. Chem. A, 2025, 129, 5820-5828.]. Here, we demonstrate that the stabilization method can effectively describe the Rydbergization phenomenon in the low-lying excited states of water. To this end, we analyze both the symmetric and asymmetric dissociation pathways, comparing our findings to previously reported results whenever possible. In addition to reproducing established data, we present new insights into the symmetric dissociation of states with <i>B</i> <sub>2</sub> symmetry, as well as previously unexplored behavior along the asymmetric dissociation pathway. We conclude also that Rydbergization is pathway-dependent and that conclusions drawn from one geometric distortion cannot be uncritically generalized to others.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"569-578"},"PeriodicalIF":4.3,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464754/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145186945","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Transferable Force Field for Predicting Adsorption and Diffusion of Water in Cationic Zeolites with Coupled Cluster Accuracy. 用耦合簇精度预测水在阳离子沸石中的吸附和扩散的可转移力场。
IF 4.3
ACS Physical Chemistry Au Pub Date : 2025-08-08 eCollection Date: 2025-09-24 DOI: 10.1021/acsphyschemau.5c00038
Salah Eddine Boulfelfel, Hanjun Fang, Alan S S Daou, Peter I Ravikovitch, David S Sholl
{"title":"A Transferable Force Field for Predicting Adsorption and Diffusion of Water in Cationic Zeolites with Coupled Cluster Accuracy.","authors":"Salah Eddine Boulfelfel, Hanjun Fang, Alan S S Daou, Peter I Ravikovitch, David S Sholl","doi":"10.1021/acsphyschemau.5c00038","DOIUrl":"10.1021/acsphyschemau.5c00038","url":null,"abstract":"<p><p>We present a transferable force field for water in proton-exchanged, alkali (Li, Na, K, Rb, and Cs) metal-exchanged, and alkaline-earth (Mg, Ca, Sr, and Ba) metal-exchanged zeolites. The fitting methodology is based on adsorbate-adsorbent interaction energies obtained from periodic density functional theory calculations and corrected using the coupled-cluster method applied to small model clusters. To ensure an accurate prediction of both adsorption and diffusion properties of water, sets of configurations that sample both adsorption sites and intracrystalline hopping transition states were used in the fitting. The quality of the force field is assessed for a wide range of zeolites with different topologies and chemical compositions, demonstrating good agreement between theoretical predictions and experimental measurements of water adsorption and diffusion.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"533-548"},"PeriodicalIF":4.3,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464758/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145186995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fingerprint of Droplet Shape and Vortex in the Line Shape at the Electronic Band Origin of Phthalocyanine in Superfluid Helium Droplets. 超流氦液滴中酞菁电子带原点线状液滴形状和涡的指纹图谱。
IF 4.3
ACS Physical Chemistry Au Pub Date : 2025-08-07 eCollection Date: 2025-09-24 DOI: 10.1021/acsphyschemau.5c00018
Rupert P M Jagode, Alexander Scrimgeour, Florian Schlaghaufer, Johannes Fischer, Alkwin Slenczka
{"title":"Fingerprint of Droplet Shape and Vortex in the Line Shape at the Electronic Band Origin of Phthalocyanine in Superfluid Helium Droplets.","authors":"Rupert P M Jagode, Alexander Scrimgeour, Florian Schlaghaufer, Johannes Fischer, Alkwin Slenczka","doi":"10.1021/acsphyschemau.5c00018","DOIUrl":"10.1021/acsphyschemau.5c00018","url":null,"abstract":"<p><p>X-ray and XUV diffraction experiments have visualized both the outer shape and quantum vortices inside individual superfluid helium droplets. Both features are effective on the helium induced signature observed as the spectral shape and position of the electronic transitions of molecules doped into helium droplets. In this article the helium induced signature at the electronic band origin of phthalocyanine is re-examined systematically comprising previous analytical results as well as newly reported experimental investigations. Helium-induced effects such as a nonmonotonous evolution of the solvent shift and the emergence of an optical anisotropy, both observed for rather large helium droplets, are the spectroscopic response on the analytical results reported from diffraction experiments. All helium induced spectroscopic features can be explained as an expression of London dispersion interaction under the varying structural conditions of helium droplets.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"467-477"},"PeriodicalIF":4.3,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464779/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145186992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unraveling the Spectroscopy of the Phenalenyl Radical. 苯烯基自由基的光谱分析。
IF 4.3
ACS Physical Chemistry Au Pub Date : 2025-08-05 eCollection Date: 2025-09-24 DOI: 10.1021/acsphyschemau.5c00052
Zachariah D Levey, Benjamin A Laws, Christopher S Hansen, John F Stanton, Scott H Kable, Timothy W Schmidt
{"title":"Unraveling the Spectroscopy of the Phenalenyl Radical.","authors":"Zachariah D Levey, Benjamin A Laws, Christopher S Hansen, John F Stanton, Scott H Kable, Timothy W Schmidt","doi":"10.1021/acsphyschemau.5c00052","DOIUrl":"10.1021/acsphyschemau.5c00052","url":null,"abstract":"<p><p>Jet-cooled excitation spectra of the phenalenyl radical are obtained using resonance enhanced multiphoton ionization. The excitation spectra reveal previously unobserved transitions, up to 17,000 cm<sup>-1</sup> above the D<sub>1</sub> origin, including transitions to electronically forbidden A<sub>2</sub> <sup>″</sup> electronic states. A quasi-diabatic approach is applied to construct a vibronic Hamiltonian, including both Jahn-Teller and <i>pseudo</i>-Jahn-Teller interactions, between seven excited electronic surfaces. This is employed to calculate the electronic excitation spectrum of the phenalenyl radical in its entirety, providing vibronic assignments and spectral parameters to help decode the spectroscopy of this key radical.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"560-568"},"PeriodicalIF":4.3,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464889/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145187021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Improved Mechanical Stability and Proton Conductivity of Reinforced Membranes for Proton Exchange Membrane Fuel Cells (PEMFCs). 质子交换膜燃料电池（pemfc）增强膜的机械稳定性和质子电导率的提高。
IF 4.3
ACS Physical Chemistry Au Pub Date : 2025-08-01 eCollection Date: 2025-09-24 DOI: 10.1021/acsphyschemau.5c00009
Jae-Hun Kim, Min Su Noh, Eun Jeong Shin, Soo Youn Lee, Yuri Kim, Hwi Jong Jung, Hye Jin Lee, Hae In Lee, Dong-Ha Lim, Yoo Seok Lee, Hee Soo Kim, Sahng Hyuck Woo
{"title":"Improved Mechanical Stability and Proton Conductivity of Reinforced Membranes for Proton Exchange Membrane Fuel Cells (PEMFCs).","authors":"Jae-Hun Kim, Min Su Noh, Eun Jeong Shin, Soo Youn Lee, Yuri Kim, Hwi Jong Jung, Hye Jin Lee, Hae In Lee, Dong-Ha Lim, Yoo Seok Lee, Hee Soo Kim, Sahng Hyuck Woo","doi":"10.1021/acsphyschemau.5c00009","DOIUrl":"10.1021/acsphyschemau.5c00009","url":null,"abstract":"<p><p>As one of the electrochemical systems based on green chemistry, the fuel cell (FC) demonstrates strong sustainability in generating electricity without CO<sub>2</sub> emissions. It operates primarily through the transportation of protons via a proton exchange membrane (PEM). However, the PEM requires high proton conductivity along with chemical and mechanical stability to improve FC performance. To develop PEMs at a low cost, researchers have explored various methods, including adding additives, cross-linking, and synthesizing new chemical structures. Among these methods, the reinforced composite membrane stands out as a promising technology due to its cost-effectiveness, low electrical resistance, and physical stability. However, their properties have not yet been fully summarized and organized in review articles, although reinforced membranes exhibit excellent performance. This article discusses the role and importance of the PEM in FCs and introduces significant characteristics and notable preparation strategies for reinforced composite membranes for enhancing FC performance.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"425-434"},"PeriodicalIF":4.3,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464781/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145187017","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Improving the Description of Electronically Inelastic Scattering of Electrons by the Furan Molecule. 改进呋喃分子对电子非弹性散射的描述。
IF 4.3
ACS Physical Chemistry Au Pub Date : 2025-07-29 eCollection Date: 2025-09-24 DOI: 10.1021/acsphyschemau.5c00027
Yan A C de Avó, Giseli M Moreira, Romarly F da Costa
{"title":"Improving the Description of Electronically Inelastic Scattering of Electrons by the Furan Molecule.","authors":"Yan A C de Avó, Giseli M Moreira, Romarly F da Costa","doi":"10.1021/acsphyschemau.5c00027","DOIUrl":"10.1021/acsphyschemau.5c00027","url":null,"abstract":"<p><p>We present elastic and electronically inelastic cross-sections for low-energy electron scattering (up to 30 eV) by the gas-phase furan molecule. The calculated cross sections were obtained using the Schwinger multichannel method implemented with norm-conserving pseudopotentials. The influence of multichannel coupling effects was investigated by comparing four distinct scattering models, each employing a different channel coupling scheme. Our results for elastic and electronically inelastic scattering show excellent agreement with the available experimental data. For electronically inelastic collisions, despite the limited literature, the model with 197 channels demonstrates remarkable correspondence with experimental cross sections, highlighting the critical role of accurately accounting for multichannel coupling effects to obtain a reliable theoretical prediction for the corresponding cross-sections.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"490-500"},"PeriodicalIF":4.3,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464759/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145187005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Time-Resolved Study of Light-Induced Ground-State Proton Transfer from an Acidic Medium to 4‑Nitrophenolate. 光诱导基态质子从酸性介质转移到4 -硝基苯酚的时间分辨研究。
IF 4.3
ACS Physical Chemistry Au Pub Date : 2025-07-28 eCollection Date: 2025-09-24 DOI: 10.1021/acsphyschemau.5c00022
Leandro Scorsin, René A Nome, Ricardo F Affeldt, Fabiano S Rodembusch, Faruk Nome
{"title":"Time-Resolved Study of Light-Induced Ground-State Proton Transfer from an Acidic Medium to 4‑Nitrophenolate.","authors":"Leandro Scorsin, René A Nome, Ricardo F Affeldt, Fabiano S Rodembusch, Faruk Nome","doi":"10.1021/acsphyschemau.5c00022","DOIUrl":"10.1021/acsphyschemau.5c00022","url":null,"abstract":"<p><p>This work investigates the transient laser-induced formation of 4-nitrophenolate in the ground electronic state and its subsequent proton transfer with acetic acid and water. Laser flash photolysis in the UV-vis region revealed the presence of a deprotonated transient species even at weakly acidic pH. We measured the photoinitiated ground state protonation and deprotonation rate constants of 4-NPO<sup>-</sup>/4-NPOH as a function of acetic acid, pH, and temperature. This study demonstrates a simple approach to analyzing fast competing bimolecular proton transfer reactions under nonequilibrium conditions in the ground state.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"450-455"},"PeriodicalIF":4.3,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464748/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145186933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation. 氢分子的电子结构：经典和量子计算的教程练习。
IF 4.3
ACS Physical Chemistry Au Pub Date : 2025-07-24 eCollection Date: 2025-09-24 DOI: 10.1021/acsphyschemau.5c00030
Vincent Graves, Christoph Sünderhauf, Nick S Blunt, Róbert Izsák, Milán Szőri
{"title":"The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation.","authors":"Vincent Graves, Christoph Sünderhauf, Nick S Blunt, Róbert Izsák, Milán Szőri","doi":"10.1021/acsphyschemau.5c00030","DOIUrl":"10.1021/acsphyschemau.5c00030","url":null,"abstract":"<p><p>In this educational paper, we will discuss calculations on the hydrogen molecule on both classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate potential energy curves at the Hartree-Fock level and to correct them by obtaining the exact results for all states in the minimal basis. Some aspects of spin-symmetry will also be discussed. In the case of quantum computing, we will start out from the second-quantized Hamiltonian and qubit mappings. We then provide circuits for quantum phase estimation using two different algorithms: Trotterization and qubitization. Finally, the significance of quantum error correction will be briefly discussed.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"435-449"},"PeriodicalIF":4.3,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464771/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145187015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 3.7
ACS Physical Chemistry Au Pub Date : 2025-07-23
K. K. Athira,  and , Ramesh L. Gardas*, 
{"title":"","authors":"K. K. Athira,&nbsp; and ,&nbsp;Ramesh L. Gardas*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 4","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.5c00015","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144678635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 3.7
ACS Physical Chemistry Au Pub Date : 2025-07-23
Domenico Cignolo, Vito Rizzi, Maria Teresa Bozzelli, Paola Fini, Andrea Petrella, Pinalysa Cosma and Jennifer Gubitosa*, 
{"title":"","authors":"Domenico Cignolo,&nbsp;Vito Rizzi,&nbsp;Maria Teresa Bozzelli,&nbsp;Paola Fini,&nbsp;Andrea Petrella,&nbsp;Pinalysa Cosma and Jennifer Gubitosa*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 4","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.5c00013","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144678646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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