Theoretical study on the thermodynamic and transition properties of the interstellar molecule: FeC

IF 3.5 2区化学 Q2 CHEMISTRY, ANALYTICAL

Thermochimica Acta Pub Date : 2025-01-15 DOI:10.1016/j.tca.2025.179938

Nan Fang , Chuan-Yu Zhang , Ming-Jie Wan , Xiao-Peng Huang

{"title":"Theoretical study on the thermodynamic and transition properties of the interstellar molecule: FeC","authors":"Nan Fang , Chuan-Yu Zhang , Ming-Jie Wan , Xiao-Peng Huang","doi":"10.1016/j.tca.2025.179938","DOIUrl":null,"url":null,"abstract":"<div><div>As an interstellar molecule, the thermodynamic properties and transition characteristics of FeC hold significant importance. In this study, high-precision ab initio methods were employed to obtain the potential energy functions of the five Λ-S states of FeC. Based on these results, the Partition functions, proportions of each molecular and thermodynamic properties were calculated for temperatures from 50 K to 10,000 K. In addition, the spin orbit coupling effects on the ground state (X 3Δ) split it into three Ω states (Ω = 3, 2, 1), with Ω = 3 being the lowest. The rotational spectrum for Ω = 3 at 298.15 K shows significantly higher transition intensity for the v′ = 0 and v′′ = 0 band. Moreover, this paper presents the ultraviolet spectrum of two transitions: X 3Δ ↔ 13Π and 13Π ↔ 13Σ−, at a temperature of 298.15 K, with the 13Π ↔ 13Σ− transition having stronger absolute intensity.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"745 ","pages":"Article 179938"},"PeriodicalIF":3.5000,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Thermochimica Acta","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0040603125000152","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}

引用次数: 0

Abstract

As an interstellar molecule, the thermodynamic properties and transition characteristics of FeC hold significant importance. In this study, high-precision ab initio methods were employed to obtain the potential energy functions of the five Λ-S states of FeC. Based on these results, the Partition functions, proportions of each molecular and thermodynamic properties were calculated for temperatures from 50 K to 10,000 K. In addition, the spin orbit coupling effects on the ground state (X ³Δ) split it into three Ω states (Ω = 3, 2, 1), with Ω = 3 being the lowest. The rotational spectrum for Ω = 3 at 298.15 K shows significantly higher transition intensity for the v′ = 0 and v′′ = 0 band. Moreover, this paper presents the ultraviolet spectrum of two transitions: X ³Δ ↔ 1³Π and 1³Π ↔ 1³Σ⁻, at a temperature of 298.15 K, with the 1³Π ↔ 1³Σ⁻ transition having stronger absolute intensity.

查看原文本刊更多论文

星际分子FeC热力学和跃迁性质的理论研究

FeC作为一种星际分子，其热力学性质和跃迁特性具有重要意义。本研究采用高精度从头算方法得到FeC的5种Λ-S态的势能函数。在此基础上，计算了50 ~ 10000 K温度下的配分函数、各分子的比例和热力学性质。此外，自旋轨道对基态（X 3Δ）的耦合作用使其分裂为三个Ω态（Ω = 3,2,1），其中Ω = 3最低。298.15 K下Ω = 3的旋转光谱显示，v ' = 0和v ' ' = 0波段的跃迁强度显著提高。此外，本文给出了在298.15 K温度下两个过渡X 3Δ↔13Π和13Π↔13Σ−的紫外光谱，其中13Π↔13Σ−的过渡具有更强的绝对强度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Thermochimica Acta 化学-分析化学

CiteScore

6.50

自引率

8.60%

发文量

210

审稿时长

40 days

期刊介绍： Thermochimica Acta publishes original research contributions covering all aspects of thermoanalytical and calorimetric methods and their application to experimental chemistry, physics, biology and engineering. The journal aims to span the whole range from fundamental research to practical application. The journal focuses on the research that advances physical and analytical science of thermal phenomena. Therefore, the manuscripts are expected to provide important insights into the thermal phenomena studied or to propose significant improvements of analytical or computational techniques employed in thermal studies. Manuscripts that report the results of routine thermal measurements are not suitable for publication in Thermochimica Acta. The journal particularly welcomes papers from newly emerging areas as well as from the traditional strength areas: - New and improved instrumentation and methods - Thermal properties and behavior of materials - Kinetics of thermally stimulated processes