{"title":"从C4F7N及其混合物解离的中性分子种的电子和正电子影响电离截面","authors":"D. Geetha, Dhanoj Gupta","doi":"10.1016/j.comptc.2025.115148","DOIUrl":null,"url":null,"abstract":"<div><div>The electron and positron impact ionization cross sections are reported for neutral fragments originating from C<sub>4</sub>F<sub>7</sub>N and their mixture with air, CO<sub>2</sub>, and N<sub>2</sub> using the Binary-Encounter Bethe (BEB) method and its variants, such as BEB-W and BEB-B. The neutral targets studied are HF, CO, CO<sub>2</sub>, COF<sub>2</sub>, CHF<sub>3</sub>, CF<sub>3</sub>, CF<sub>4</sub>, C<sub>2</sub>F<sub>4</sub>, C<sub>2</sub>F<sub>6</sub>, C<sub>3</sub>F<sub>6</sub>, C<sub>3</sub>F<sub>8</sub>, C<sub>4</sub>F<sub>6</sub>, C<sub>4</sub>F<sub>8</sub>, C<sub>4</sub>F<sub>10</sub>, CN, HCN, CFN, C<sub>2</sub>N<sub>2</sub>, C<sub>2</sub>FN, C<sub>2</sub>F<sub>3</sub>N, C<sub>3</sub>F<sub>3</sub>N, C<sub>3</sub>F<sub>4</sub>N, C<sub>3</sub>F<sub>5</sub>N molecules. The results for most of the targets for electron imapct ionization compare well with the available experimental and theoretical results. However, for most of the molecules, the estimates of positron impact ionization are the first attempt. The correlation of the maximum ionization cross section for both electrons and positrons with the polarizability and the number of electrons of the target gave a good correlation fit. The cross section data presented in this article are important for C<sub>4</sub>F<sub>7</sub>N plasma.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115148"},"PeriodicalIF":3.0000,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Electron and positron impact ionization cross sections of neutral molecular species dissociating from C4F7N and its mixtures\",\"authors\":\"D. Geetha, Dhanoj Gupta\",\"doi\":\"10.1016/j.comptc.2025.115148\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The electron and positron impact ionization cross sections are reported for neutral fragments originating from C<sub>4</sub>F<sub>7</sub>N and their mixture with air, CO<sub>2</sub>, and N<sub>2</sub> using the Binary-Encounter Bethe (BEB) method and its variants, such as BEB-W and BEB-B. The neutral targets studied are HF, CO, CO<sub>2</sub>, COF<sub>2</sub>, CHF<sub>3</sub>, CF<sub>3</sub>, CF<sub>4</sub>, C<sub>2</sub>F<sub>4</sub>, C<sub>2</sub>F<sub>6</sub>, C<sub>3</sub>F<sub>6</sub>, C<sub>3</sub>F<sub>8</sub>, C<sub>4</sub>F<sub>6</sub>, C<sub>4</sub>F<sub>8</sub>, C<sub>4</sub>F<sub>10</sub>, CN, HCN, CFN, C<sub>2</sub>N<sub>2</sub>, C<sub>2</sub>FN, C<sub>2</sub>F<sub>3</sub>N, C<sub>3</sub>F<sub>3</sub>N, C<sub>3</sub>F<sub>4</sub>N, C<sub>3</sub>F<sub>5</sub>N molecules. The results for most of the targets for electron imapct ionization compare well with the available experimental and theoretical results. However, for most of the molecules, the estimates of positron impact ionization are the first attempt. The correlation of the maximum ionization cross section for both electrons and positrons with the polarizability and the number of electrons of the target gave a good correlation fit. The cross section data presented in this article are important for C<sub>4</sub>F<sub>7</sub>N plasma.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1248 \",\"pages\":\"Article 115148\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-03-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X25000842\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X25000842","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Electron and positron impact ionization cross sections of neutral molecular species dissociating from C4F7N and its mixtures
The electron and positron impact ionization cross sections are reported for neutral fragments originating from C4F7N and their mixture with air, CO2, and N2 using the Binary-Encounter Bethe (BEB) method and its variants, such as BEB-W and BEB-B. The neutral targets studied are HF, CO, CO2, COF2, CHF3, CF3, CF4, C2F4, C2F6, C3F6, C3F8, C4F6, C4F8, C4F10, CN, HCN, CFN, C2N2, C2FN, C2F3N, C3F3N, C3F4N, C3F5N molecules. The results for most of the targets for electron imapct ionization compare well with the available experimental and theoretical results. However, for most of the molecules, the estimates of positron impact ionization are the first attempt. The correlation of the maximum ionization cross section for both electrons and positrons with the polarizability and the number of electrons of the target gave a good correlation fit. The cross section data presented in this article are important for C4F7N plasma.
期刊介绍:
Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.