Effects of vibrational excitation on the F + H<sub>2</sub>O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]<sup>−</sup>

Ray, Amelia W.; Ma, Jianyi; Otto, R.; Li, Jun; Guo, Hua; Continetti, Robert E.

doi:10.1039/c7sc03364h

Cited by 20 publications

(12 citation statements)

References 63 publications

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“…For example, both the F + H 2 O → HF + OH and F + CH 3 OH → HF + CH 3 O reactions feature a low reaction barrier and both pre- and post-transition state wells. Like the F + H 2 reaction discussed above, well-defined resonances have been found in the product wells by photodetachment experiments ,− supported by quantum scattering calculations. ,, These resonances are all associated with a vibrationally excited HF product and thus are Feshbach in nature. The calculated state-to-state reaction probabilities of the F + H 2 O reaction have a rich oscillatory structure, which have been attributed to resonances in both the pre- and post-transition state wells. , Recent quantum scattering calculations demonstrated unequivocally that the post-transition state resonances have a strong influence on reactivity, as shown in Figure .…”

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confidence: 63%

Advances and New Challenges to Bimolecular Reaction Dynamics Theory

Zhao

Xie

et al. 2020

J. Phys. Chem. Lett.

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Dynamics of bimolecular reactions in the gas phase are of foundational importance in combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These collision-induced chemical transformations are a sensitive probe of the underlying potential energy surface(s). Despite tremendous progress in past decades, our understanding is still not complete. In this Perspective, we survey the recent advances in theoretical characterization of bimolecular reaction dynamics, stimulated by new experimental observations, and identify key new challenges.

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confidence: 63%

Advances and New Challenges to Bimolecular Reaction Dynamics Theory

Zhao

Xie

et al. 2020

J. Phys. Chem. Lett.

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“…Cooling precursor ions to their vibrational ground states will be invaluable in future experiments, including studies of much larger systems that have not been sufficiently cooled by supersonic expansion alone, such as the tert-butoxide anion (Shen et al, 2014). Well-characterized anion temperatures will also be integral for further laser excitation experiments, where the effects of direct infrared excitation of specific modes will be examined (Otto et al, 2014a,b; Ray et al, 2017). Of particular interest is cooling HOCO anions to their vibrational ground state prior to infrared photoexcitation.…”

Section: Discussionmentioning

confidence: 99%

Photoelectron-Photofragment Coincidence Spectroscopy With Ions Prepared in a Cryogenic Octopole Accumulation Trap: Collisional Excitation and Buffer Gas Cooling

et al. 2019

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A cryogenic octopole accumulation trap (COAT) has been coupled to a photoelectron-photofragment coincidence (PPC) spectrometer allowing for improved control over anion vibrational excitation. The anions are heated and cooled via collisions with buffer gas <17 K. Shorter trapping times (500 μs) prevent thermalization and result in anions with high internal excitation while longer trapping times (80 ms) at cryogenic temperatures thermalize the ions to the temperature of the buffer gas. The capabilities of the COAT are demonstrated using PPC spectroscopy of at 388 nm (E hν = 3.20 eV). Cooling the precursor anions with COAT resulted in the elimination of the autodetachment of vibrationally excited produced by the photodissociation + hν → O + (v ≥ 4). Under heating conditions, a lower limit temperature for the anions was determined to be 1,500 K through Franck-Condon simulations of the photodetachment spectrum of , considering a significant fraction of the ions undergo photodissociation in competition with photodetachment. The ability to cool or heat ions by varying ion injection and trapping duration in COAT provides a new flexibility for studying the spectroscopy of cold ions as well as thermally activated processes.

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“…Percobaan telah menunjukkan bahwa ion negatif F− adalah produk dominan dari keterikatan disosiatif elektron (186)(187)(188)(189)(190)(191) . Penampang untuk proses ini adalah antara dua hingga empat lipat lebih besar dari yang untuk penciptaan F−2 dan NF−2 ion Kami menggunakan penampang eksitasi getaran dari Dyatko dan Napartovich, eksitasi disosiatif (192)(193)(194) penampang Rescigno , dan ionisasi eksperimental penampang dari Tarnovsky. Untuk mengekstrapolasi disosiatif cross-section eksitasi untuk NF3 dalam rentang energi elektron εe> 25 eV diasumsikan bahwa mereka memiliki bentuk yang serupa ke penampang lintang eksposisi disosiatif.…”

Section: Koefesien Disosiatifunclassified

Nitrogen Triflorida (NF3) : Termodinamika dan Transpor Elektron NF3

Sari¹,

Zainul²

2019

Preprint

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Nitrogen trifluorida adalah gas termodinamika stabil, tidak berwarna, tidak berbahaya dan memiliki stabilitas rendah. NF 3 sedikit larut dalam air yaitu 0,021 g/100 ml tanpa mengalami reaksi kimia Riview ini bertujuan untuk menganalisis pengaruh sifat termodinamiaka dan besaran Kimia Fisika 3 terhadap pergerakan elektron. Metode yang digunakan dalam pembuatan riview ini adalah metode studi literatur dengan menggunakan endonote, komputasi dengan ChemOffice 15.0 dan perhitungan matematis pada sifat termokimia ΔfG˚ dan pada besaran viskositas, kecepatan hanyut, kecepatan difusi dan mobilitas ion. Untuk mengetahui beberapa besaran fisika senyawa ini, dihitung dengan menggunakan perhitungan matematis dengan rumus dan data dari jurnal yang sudah ada sebelumnya. Berdasarkan studi literatur didapatkan data bahwa gas NF3 memiliki sifat termokimia seperti, kapasitas kalor (C) 53,26 J/(mol·K), entropi molar standar (So) 260,3 J/(mol·K), entalpi pembentukan standar (ΔfHo) −31,4 kJ/mol, −109 kJ/mol dan energi bebas gibbs(ΔfG) −84,4 kJ/mol. Berdasarkan perhitungan secara sistematis didapat bahwa jika gas NF3 pada suhu 100 0C dan energi 150 kJ maka viskositasnya adalah 13,1480 sedangkan pada suhu 200 0C dan energi 150 kJ viskositas adalah 10,3683. Nilai mobolitas ion pada jarak 0,001 m dan 0,005 m berturut turut adalah 0,000025 dan 0,0000125. Nilai daya hanyut pada gaya gesek 1 N dan 3 N berturut turut adalah 7 s dan 5 serta nilai kecepatan difusi pada suhu 500C dan 1000C berurut turut adalah 100 m/s dan 200 m/s. Dan berdasarkan komputasi dengan menggunakan ChemOffice 15.0 diadapatkan data jari-jari molekul NF3, jari jari atom N dan jari jari atom F berturut turut adalah 137 pm , 1.820 dan 1.650. Dari komputasi ChemOffice 15.0 didapatkan bahwa energi optimasi dari senyawa NF3 untuk data iteration 5 dan 10 dengan, waktu, total energi, potensial energi dan suhu berturut-turut adalah 0.010; 0.037 ± 0.019; 0.016 ±0.012; 1.43 ± 0.90 dan 0.020; 0.089 ± 0.018; 0.043 ± 0.016; 3.07 ± 0.87. Keywords

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Effects of vibrational excitation on the F + H₂O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]⁻

Abstract: Photodetaching vibrationally excited FH2O– channels energy into the reaction coordinate of the F + H2O reaction, as shown in this joint experimental-theoretical study.

Cited by 20 publications

References 63 publications

Advances and New Challenges to Bimolecular Reaction Dynamics Theory

Advances and New Challenges to Bimolecular Reaction Dynamics Theory

Photoelectron-Photofragment Coincidence Spectroscopy With Ions Prepared in a Cryogenic Octopole Accumulation Trap: Collisional Excitation and Buffer Gas Cooling

Nitrogen Triflorida (NF3) : Termodinamika dan Transpor Elektron NF3

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Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]−

Abstract: Photodetaching vibrationally excited FH2O– channels energy into the reaction coordinate of the F + H2O reaction, as shown in this joint experimental-theoretical study.

Cited by 20 publications

References 63 publications

Advances and New Challenges to Bimolecular Reaction Dynamics Theory

Advances and New Challenges to Bimolecular Reaction Dynamics Theory

Photoelectron-Photofragment Coincidence Spectroscopy With Ions Prepared in a Cryogenic Octopole Accumulation Trap: Collisional Excitation and Buffer Gas Cooling

Nitrogen Triflorida (NF3) : Termodinamika dan Transpor Elektron NF3

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Effects of vibrational excitation on the F + H₂O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]⁻