Electron Scattering from Methyl Formate (HCOOCH3): A Joint Theoretical and Experimental Study

被引：2

作者：

Tanska, Natalia ^{[1
]}

Bandeira, Edvaldo ^{[2
]}

Barbosa, Alessandra Souza ^{[2
]}

Wojcik, Kuba ^{[1
]}

Dylnicka, Sylwia ^{[1
]}

Ptasinska-Denga, Elzbieta ^{[1
]}

Szmytkowski, Czeslaw ^{[1
]}

Bettega, Marcio H. F. ^{[2
]}

Mozejko, Pawel ^{[1
]}

机构：

[1] Gdansk Univ Technol, Inst Phys & Appl Comp Sci, Fac Appl Phys & Math, PL-80233 Gdansk, Poland

[2] Univ Fed Parana, Dept Fis, BR-81531980 Curitiba, Parana, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 127卷 / 36期

关键词：

CROSS-SECTIONS; FORMIC-ACID; MOLECULES; PROGRAM; PSEUDOPOTENTIALS; GLYCOLALDEHYDE;

D O I：

10.1021/acs.jpca.3c04636

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Elastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization levels of approximations for energies up to 15 eV. The absolute total cross section for electron scattering from methyl formate has been measured in a wide energy range (0.2-300 eV) using a 127 & DEG; electron spectrometer working in the linear transmission configuration. The integral elastic and the absolute total cross sections display a p* shape resonance at around 1.70-1.84 eV, which can be related to the resonance visible for formic acid, and a broad structure located at 7-8 eV, which can be associated to a superposition of s* shape resonances. Our results were compared with theoretical and experimental results available in the literature and with the results of electron collisions with formic acid. The additivity rule was used to estimate the total cross section of methyl formate and the results agree well with the experimental data.

引用

页码：7594 / 7604

页数：11

共 68 条

[1] Prebiotic chemicals-amino acid and phosphorus-in the coma of comet 67P/Churyumov-Gerasimenko [J].

Altwegg, Kathrin ;

Balsiger, Hans ;

Bar-Nun, Akiva ;

Berthelier, Jean-Jacques ;

Bieler, Andre ;

Bochsler, Peter ;

Briois, Christelle ;

Calmonte, Ursina ;

Combi, Michael R. ;

Cottin, Herve ;

De Keyser, Johan ;

Dhooghe, Frederik ;

Fiethe, Bjorn ;

Fuselier, Stephen A. ;

Gasc, Sebastien ;

Gombosi, Tamas I. ;

Hansen, Kenneth C. ;

Haessig, Myrtha ;

Jackel, Annette ;

Kopp, Ernest ;

Korth, Axel ;

Le Roy, Lena ;

Mall, Urs ;

Marty, Bernard ;

Mousis, Olivier ;

Owen, Tobias ;

Reme, Henri ;

Rubin, Martin ;

Semon, Thierry ;

Tzou, Chia-Yu ;

Waite, James Hunter ;

Wurz, Peter .

SCIENCE ADVANCES, 2016, 2 (05)

[2]

[Anonymous], 2016, ULLMANN'S Encyclopedia of Industrial Chemistry

[3] Extraterrestrial prebiotic molecules: photochemistry vs. radiation chemistry of interstellar ices [J].

Arumainayagam, Chris R. ;

Garrod, Robin T. ;

Boyer, Michael C. ;

Hay, Aurland K. ;

Bao, Si Tong ;

Campbell, Jyoti S. ;

Wang, Jingqiao ;

Nowak, Chris M. ;

Arumainayagam, Michael R. ;

Hodge, Peter J. .

CHEMICAL SOCIETY REVIEWS, 2019, 48 (08) :2293-2314

[4] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].

BACHELET, GB ;

HAMANN, DR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228

[5] Detection of complex organic molecules in a prestellar core: a new challenge for astrochemical models [J].

Bacmann, A. ;

Taquet, V. ;

Faure, A. ;

Kahane, C. ;

Ceccarelli, C. .

ASTRONOMY & ASTROPHYSICS, 2012, 541

[6] Recent developments in the general atomic and molecular electronic structure system [J].

Barca, Giuseppe M. J. ;

Bertoni, Colleen ;

Carrington, Laura ;

Datta, Dipayan ;

De Silva, Nuwan ;

Deustua, J. Emiliano ;

Fedorov, Dmitri G. ;

Gour, Jeffrey R. ;

Gunina, Anastasia O. ;

Guidez, Emilie ;

Harville, Taylor ;

Irle, Stephan ;

Ivanic, Joe ;

Kowalski, Karol ;

Leang, Sarom S. ;

Li, Hui ;

Li, Wei ;

Lutz, Jesse J. ;

Magoulas, Ilias ;

Mato, Joani ;

Mironov, Vladimir ;

Nakata, Hiroya ;

Pham, Buu Q. ;

Piecuch, Piotr ;

Poole, David ;

Pruitt, Spencer R. ;

Rendell, Alistair P. ;

Roskop, Luke B. ;

Ruedenberg, Klaus ;

Sattasathuchana, Tosaporn ;

Schmidt, Michael W. ;

Shen, Jun ;

Slipchenko, Lyudmila ;

Sosonkina, Masha ;

Sundriyal, Vaibhav ;

Tiwari, Ananta ;

Vallejo, Jorge L. Galvez ;

Westheimer, Bryce ;

Wloch, Marta ;

Xu, Peng ;

Zahariev, Federico ;

Gordon, Mark S. .

JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (15)

[7] CONSTRUCTION OF MODIFIED VIRTUAL ORBITALS (MVOS) WHICH ARE SUITED FOR CONFIGURATION-INTERACTION CALCULATIONS [J].

BAUSCHLICHER, CW .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (02) :880-885

[8] TOTAL ELECTRON-ATOM COLLISION CROSS SECTIONS AT LOW ENERGIES - CRITICAL REVIEW [J].

BEDERSON, B ;

KIEFFER, LJ .

REVIEWS OF MODERN PHYSICS, 1971, 43 (04) :601-&

[9] On the formation of glycolaldehyde (HCOCH2OH) and methyl formate (HCOOCH3) in interstellar ice analogs [J].

Bennett, Chris J. ;

Kaiser, Ralf I. .

ASTROPHYSICAL JOURNAL, 2007, 661 (02) :899-909

[10] Low-energy electron scattering by N2O [J].

Bettega, M. H. F. ;

Winstead, C. ;

McKoy, V. .

PHYSICAL REVIEW A, 2006, 74 (02)

← 1 2 3 4 5 6 7 →