The Journal of Physical Chemistry A最新文献

{"title":"Identification of the Au–Au–H/D Bending Mode in Au2H and Au2D via Photoelectron Velocity Imaging Spectroscopy and Theoretical Calculations","authors":"Ya Li,&nbsp;Xiaoying Chen,&nbsp;Yonghong Yan,&nbsp;Xinru Chen,&nbsp;Fuqiang Zhang,&nbsp;Jianfeng Jia,&nbsp;Zhiling Liu","doi":"10.1021/acs.jpca.6c05565","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c05565","url":null,"abstract":"<p>Wereport the identification of the Au–Au–H/Dbendingmode in Au₂H and Au₂D using photoelectron velocity-mapimaging spectroscopy combined with theoretical calculations. The adiabaticdetachment energies are measured to be 3.452 ± 0.005 eV for Au₂H^– and 3.459 ± 0.005 eV for Au₂D^–. Two vibrational modes of the neutralspecies are resolved in the experimental spectra, namely, the Au–Austretching mode at 150 ± 8 cm^–1 for both isotopologues,and the Au–Au–H/D bending mode at 300 ± 10 cm^–1 for Au₂H and 214 ± 8 cm^–1 for Au₂D. These results unambiguously confirm a linear-to-bentgeometry change upon photodetachment and highlight the power of combiningisotope-edited photoelectron velocity-map imaging spectroscopy withtheoretical calculations to resolve and assign low-frequency vibrationalmodes in metal hydride clusters.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7713–7719"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022779","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}

{"title":"The Rotational Spectrum of 2-Furanyloxy Radical","authors":"P. Bryan Changala,&nbsp;Michael C. McCarthy","doi":"10.1021/acs.jpca.6c05049","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c05049","url":null,"abstract":"<p>We report the hyperfine-resolved rotational spectrumof gas-phase2-furanyloxy radical (^•O–C₄H₃O) in the 6–36 GHz frequency range recorded using cavityFourier transform microwave spectroscopy. These observations haveyielded a precisely determined set of rotational constants, electronspin-rotation parameters, and proton hyperfine coupling constants.Our results enable a quantitative comparison of the structural andelectronic properties of 2-furanyloxy with those of phenoxy and otherclosely related radicals, providing detailed physical insights intothese prototypical resonance-stabilized π systems. The accuratelaboratory rest frequencies derived from our measurements enable thequantification of the gas-phase chemistry of 2-furanyloxy in boththe laboratory and in space, where the oxidation of aromatic ringsremains poorly understood.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7706–7712"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149027974","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}

{"title":"Multi-Temperature VOCs + OH Rate Coefficients Prediction via GCN Constrained by the Arrhenius Equation","authors":"Hanchong Yu,&nbsp;Wenjing Liu,&nbsp;Guangda Luo,&nbsp;Dongyang Li,&nbsp;Sheng Huang,&nbsp;Xiaoqing Wu,&nbsp;Feng Zhang","doi":"10.1021/acs.jpca.6c03636","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c03636","url":null,"abstract":"<p>Based on the accumulation of thehigh-quality databasesfrom experimentalmeasurements and theoretical calculations, data-driven machine learningapproaches has been widely applied to rate coefficient prediction.However, most existing models are confined to single-temperature predictionsand rely primarily on data-driven representations, resulting in limitedtemperature extrapolation capability. Although Arrhenius parametershave been introduced in some studies to encode temperature dependence,their effective utilization is restricted by the scarcity of high-qualityArrhenius-parameter datasets. To address these challenges, this studyproposes a Graph Convolutional Network (GCN) architecture that deeplyintegrates physical constraints with data-driven strategies, leveragingan atmospheric-chemistry database of reaction kinetics between VolatileOrganic Compounds (VOCs) and OH radicals. Instead of directly predictingrate coefficients, the model predicts Arrhenius parameters and indirectlyderives rate coefficients across multiple temperatures, thereby enforcingphysics-informed regularization over a broad temperature range. Meanwhile,to overcome the scarcity of high-quality Arrhenius parameters, weemployed geometric data augmentation and a self-training-based semi-supervisedlearning strategy. This approach successfully incorporated 821 semi-labeledsamples (containing only rate coefficient data) from the dataset,maximizing the utility of available kinetic data. Evaluation resultsdemonstrate that the proposed model achieves excellent predictiveperformance (R² = 0.93), significantly outperforming baselineGCN models (R² = 0.77), with ablation studies verifyingthe vital contribution of each module. Functional group analysis confirmsstrong generalization for H-abstraction, while applicability domainanalysis shows broad utility except for polyhalogen compounds. Thiswork provides a novel methodological framework merging physical consistencyand data-driven learning, which enables rapid, wide-temperature kineticpredictions under conditions of small and incomplete datasets. Learningfrom this database facilitates its convenient application to atmosphericpollutant screening and environmental risk assessment.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7559–7569"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022636","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}

{"title":"Aggregation-Induced TADF Mechanism of Ortho-Phenylene-Linked Donor–Acceptor BF2 Compounds Elucidated via Multiscale Simulations","authors":"Dezheng Fang,&nbsp;Xuyang Shang,&nbsp;Zan Zhang,&nbsp;Jianzhong Fan,&nbsp;Jing Li,&nbsp;Kai Zhang","doi":"10.1021/acs.jpca.6c04498","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c04498","url":null,"abstract":"<p>Aggregation-induced emission thermally activated delayedfluorescence(AIE-TADF) materials have received widespread attention due to havingboth high exciton utilization efficiency and excellent solid-stateluminescence performance. Nevertheless, the underlying effects ofaggregate packing configurations on molecular luminescence behaviorsand corresponding luminescence mechanisms remain insufficiently elucidated.In this work, the quantum mechanics/molecular mechanics (QM/MM) method,thermal vibration correlation function (TVCF) theory, and Marcus energytransfer model are used to theoretically investigate the luminescenceproperties of these two boron heterocycle-based TADF molecules (M1and M2) in toluene, crystal, and doped film. Calculations show thatboth molecules have a small singlet–triplet energy gap (Δ<em>E</em>_ST) in different phase states, capable of realizingeffective reverse intersystem crossing (RISC). Phase state changescan regulate orbital transition components and excited-state transitionmodes and effectively restrict geometric structure relaxation, therebyrealizing an increase in radiative rate and a decrease in nonradiativerate. M1 has a faster RISC rate and higher luminescence efficiencyin the aggregated state. In addition, stronger electronic couplingmakes M1 have a higher singlet exciton energy transfer rate, whilerelatively balanced reorganization energy and Gibbs free energy makeM2 exhibit a higher triplet exciton energy transfer rate. This studyreveals the key impact of different phase state changes on the highlyefficient luminescence of AIE-TADF, providing a theoretical basisfor the design of OLED materials with excellent solid-state luminescenceperformance.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7663–7676"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022761","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}

{"title":"Infrared Complex Refractive Indices of Seven Polycyclic Aromatic Hydrocarbons","authors":"Jessica M. O. Salcido,&nbsp;Jeremy D. Erickson,&nbsp;Ashley M. Bradley,&nbsp;Russell G. Tonkyn,&nbsp;Timothy J. Johnson,&nbsp;Tanya L. Myers","doi":"10.1021/acs.jpca.6c04149","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c04149","url":null,"abstract":"<p>Polycyclic aromatic hydrocarbons (PAHs) are environmentallyandastrophysically significant toxic organic compounds, several of whichare carcinogenic. Infrared spectroscopy provides a nondestructive,standoff method of detecting and monitoring PAHs. Analysis of anyinfrared measurements, however, is complicated by the fact that measuredextinction depends not only on molecular absorption features but alsoon electromagnetic scattering due to particle size and morphology.Quantitative interpretation therefore requires knowledge of the morphologicallyindependent optical properties of the material, specifically the complexrefractive indices <em>n</em>(ν̃) and <em>k</em>(ν̃). This work reports <em>n</em>(ν̃)and <em>k</em>(ν̃) of seven condensed-phase PAHs:naphthalene, phenanthrene, pyrene, benzo[a]pyrene, benzo[e]pyrene,benzo[ghi]perylene, and coronene. Wavelength-dependent complex refractiveindices were derived in the mid-infrared (7800–400 cm^–1) at room temperature (296 K) using quantitative, gravimetric potassiumbromide (KBr) pellet transmission spectroscopy. The precision of themethod was evaluated through a variability study of 15 KBr pelletsof pyrene. The resulting complex refractive indices are then appliedto model pyrene aerosol absorption spectra, demonstrating their utilityfor future morphology-dependent identification and quantitative interpretationof PAHs in infrared observations.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7720–7731"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022828","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}

{"title":"Photochemistry and Spectroscopy of 2- and 3-Benzo[b]thienyl Diazomethane","authors":"Laura A. Kopff,&nbsp;Brian J. Esselman,&nbsp;Robert J. McMahon","doi":"10.1021/acs.jpca.6c04620","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c04620","url":null,"abstract":"<p>The photochemistry of 2-benzo[<em>b</em>]thienyldiazomethane(<strong>1</strong>) and 3-benzo[<em>b</em>]thienyl diazomethane(<strong>3</strong>), matrix-isolated in Ar or N₂ at 10 K,was studied by IR, UV/vis, and EPR spectroscopy. Although the corresponding2- and 3-benzo[<em>b</em>]thienyl carbenes (<strong>16</strong>, <strong>17</strong>) were not observed, several interesting rearrangementproducts (C₉H₆S isomers) were characterizedby IR and UV/vis spectroscopy. 2-Benzo[<em>b</em>]thienyldiazomethane (<strong>1</strong>) undergoes ring expansion (λ &gt;534 nm) to form the strained allene 5,6-benzo-1-thiacyclohexa-2,3-diene(<strong>8</strong>). 3-Benzo[<em>b</em>]thienyl diazomethane(<strong>3</strong>) undergoes cyclization (λ &gt; 472 nm) to form2-thia-3,4-benzobicyclo[3.1.0]-hexa-3,5-diene (<strong>13</strong>). Irradiationof <strong>13</strong> (λ = 340 nm ± 10 nm) results in ring-openingto form a dark purple quinoid thione intermediate (<strong>19</strong>), which reverts to cyclopropene <strong>13</strong> upon visible lightirradiation (λ = 540 nm ± 10 nm). Structural assignmentswere confirmed by isotope labeling and comparison of experimentalspectra with those predicted using anharmonic density functional theorycalculations.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7687–7695"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022685","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}

{"title":"Isomeric Effects on the Regulation Mechanism for Luminescence Properties of D-A-D Stacked TSCT-TADF Molecules: A Theoretical Perspective","authors":"Zan Zhang,&nbsp;Xiaoxuan Fan,&nbsp;De Zheng Fang,&nbsp;Yiquan Wang,&nbsp;Jianzhong Fan,&nbsp;Kai Zhang,&nbsp;Jing Li","doi":"10.1021/acs.jpca.6c04312","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c04312","url":null,"abstract":"<p>Materialspossessing both thermally activated delayedfluorescence(TADF) and through-space charge transfer (TSCT) characteristics exhibitpromising application prospects in organic light-emitting diodes (OLEDs)due to their highly efficient exciton utilization capabilities. However,the development of highly efficient TSCT-TADF materials remains asignificant challenge. In this study, the photophysical propertiesof SAF27DCPP and SAF36DCPP molecules in both toluene and crystal phaseswere investigated using the quantum mechanics/molecular mechanics(QM/MM) method and the thermal vibration correlation function (TVCF)theory. In toluene, an increase in the <em>k_r</em> and a decrease in the <em>k_nr</em> contributeto enhanced photoluminescence efficiency. Furthermore, conformationalisomerization leads to significantly different emission efficienciesbetween the two molecules; the photoluminescence quantum yield (Φ<em>_F</em>) of SAF36DCPP is almost twice that of SAF27DCPP,which is primarily driven by the ortho-linkage that increases thetransition dipole moment and reduces the reorganization energy. Basedon these computational results, we aim to elucidate the relationshipbetween molecular isomerization effects and luminescence performance,thereby providing theoretical guidance for the design and developmentof highly efficient TSCT-TADF devices.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7622–7634"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149027851","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}

{"title":"Effects of Initial Molecular Alignment on the Stereodynamics of the H + Cl2(v = 0, j = 1) → HCl + Cl Reaction","authors":"Yuwen Bai,&nbsp;Bayaer Buren,&nbsp;Jinwei Hu","doi":"10.1021/acs.jpca.6c04321","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c04321","url":null,"abstract":"<p>Usingthe time-dependent wave packet method, we revealpronouncedstereodynamical effects in the H + Cl₂(<em>v</em> = 0, <em>j</em> = 1) reaction with initially aligned Cl₂. Rather than acting as a simple steric factor, the initialcollision geometry controls the interference among <em>K</em>₀ components and selects different <em>J</em>-resolvedreaction pathways. In the incoherent limit, the <em>β</em> = 0° geometry dominates over most collision energies becauselow-<em>J</em> partial waves favor the <em>K</em>₀ = 0 component, whereas the <em>β</em> = 90°geometry becomes important near 1 eV as high-<em>J</em>, |<em>K</em>₀| = 1-related channels open. Including interferencebetween <em>K</em>₀ components suppresses the <em>β</em> = 45° reactivity but strongly enhances the <em>β</em> = 90° reactivity. DCSs and GDFs further revealan alignment-dependent redistribution of <em>J</em>-resolvedpartial waves, favoring backward scattering for <em>β</em> = 0° and 45° but side-backward scattering for <em>β</em> = 90°.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7635–7645"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149027901","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}

{"title":"Adsorption Forms of Hydrogen Molecules on Gas-Phase Rhodium Cluster Cations Revealed via Messenger-Complex Infrared Multiple Photon Dissociation Spectroscopy","authors":"Xueshan Wu,&nbsp;Xirui Deng,&nbsp;Masato Yamaguchi,&nbsp;Satoshi Kudoh,&nbsp;Yufei Zhang,&nbsp;Kenichi Okutsu,&nbsp;Jun-ya Kohno,&nbsp;Rutger T. Zijlstra,&nbsp;Joost M. Bakker,&nbsp;Fumitaka Mafuné","doi":"10.1021/acs.jpca.6c04634","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c04634","url":null,"abstract":"<p>The structure of hydrogen (deuterium) adsorbed on gas-phaseRhcluster cations, Rh_<em>n</em>⁺ (<em>n</em> = 5–8), was investigated using infrared multiplephoton dissociation (IRMPD) spectroscopy and density functional theory(DFT) calculations. For Rh₆D₂⁺, theIRMPD spectrum indicates that one D₂ molecule is molecularlyadsorbed side-on (η²) to a Rh atom in the octahedralRh core, although the DFT calculations predict the dissociative adsorptionform to be thermodynamically more stable. The energy barrier for thedissociation of D₂ on Rh₆⁺ from themolecular adsorption state was calculated to be +0.28 eV, which suggeststhe kinetic trapping of the molecular adsorption isomer under low-temperatureexperimental conditions. For Rh₆D₄⁺, one D₂ molecule is adsorbed molecularly, whereas theother two D atoms are adsorbed separately on bridge sites of the Rhcore. For both Rh₆D₂⁺ and Rh₆D₄⁺ the red-shift of the vibrationalwavenumber indicates Kubas bonding, in which the electron densityin the bonding σ orbital of D₂ is transferred tothe Rh atom forming a shallow potential well. Born-Oppenheimer MolecularDynamics (BOMD) simulations for Rh₆D₂⁺ reproduce the band broadening, which can be explained by the fluctuationsof the D–D bond length and the D₂ orientation. ForRh₆D₈⁺, the Rh core adopts a bicappedtetrahedral structure. For Rh_<em>n</em>D₂⁺ (<em>n</em> = 5, 7, and 8), the IRMPD spectrashow that D₂ is dissociatively adsorbed in the dominantisomer. The reaction pathways obtained by DFT calculations demonstratethat the dissociation of D₂ on Rh₇⁺ proceeds with a lower energy barrier than that for Rh₆⁺; this explains the different adsorption forms of D₂ on Rh₆⁺ and Rh₇⁺.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7696–7705"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022734","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}

{"title":"Combined Experimental and Theoretical Study on Neopentanol Pyrolysis","authors":"Rizalina T. Saragi,&nbsp;Michael Stuhr,&nbsp;Maristella Di Teodoro,&nbsp;Satya P. Joshi,&nbsp;Carlo Cavallotti,&nbsp;Kirill Prozument,&nbsp;Robert S. Tranter","doi":"10.1021/acs.jpca.6c04523","DOIUrl":"https://doi.org/10.1021/acs.jpca.6c04523","url":null,"abstract":"<p>The multi-channel, unimolecular dissociation of neopentanolathigh temperatures was studied by three experimental methods and acomplementary high-level theoretical analysis. In addition to bonddissociation channels leading to radical products, two roaming radicalchannels have been previously hypothesized. Both channels form a uniquesignature product; one is methanol and the other is isobutane. Twoexperiments pyrolyzed neopentanol diluted in argon in SiC microreactorsat external wall temperatures of <em>T</em>_wall = 1273–1600 K. One used chirped-pulse Fourier transform millimeter-wavespectroscopy and the other synchrotron-sourced vacuum ultravioletphotoionization mass spectrometry to detect reaction products. Neithertechnique observed isobutane. However, both methods observed methanoland determined an upper limit of 5% at 1300 K for dissociation ofneopentanol through the methanol-forming roaming channel. The thirdexperiment used shock tube laser schlieren densitometry to measurethe total rate constant <em>k</em>_tot for dissociationof neopentanol and test potential reaction mechanisms. The experimentalwork was complemented by a high-level theoretical study that developeda potential energy surface for neopentanol dissociation. Master equationanalysis yielded pressure and temperature-dependent rate coefficientsfor the main reaction channels. Both the shock tube and master equationresults show that the studies were performed deep in the fall-offregion. Good agreement between experiment and theory was observed.The validated theoretical rate constants were represented in the PLOGformat, enabling their direct use in kinetic simulations of reactingsystems containing neopentanol.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":"130 38","pages":"7646–7662"},"PeriodicalIF":3.0,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149022737","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}