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自由基C4的v1，v2，基带在高温下的线强度
  • ISSN号：1000-2367
  • 期刊名称：《河南师范大学学报：自然科学版》
  • 时间：0
  • 分类：O56[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]四川大学原子与分子物理研究所,成都610065
  • 相关基金：国家自然科学基金（10676025）;中国高等教育博士计划研究基金（20050610010）
作者： 张吉东[1], 郭勤学[1]
关键词： C4, 密度泛函, 配分函数, 谱线强度, 高温, C4, density functional method, partition function, line intensities, high temperature
中文摘要：

利用密度泛函B3LYP方法，在6—311g（d，p）基组水平上，对C4分子电子基态的几何构型、振动频率和转动常数进行计算．利用线性模型计算了C4分子的v3＋v4-v4振动的谱线频率，计算结果与实验值符合很好．在此基础上计算了C4分子较重要的两个跃迁带v1，v2的配分函数、谱线频率、跃迁线强度，并将其推到了2000K，3000K的高温，得到其在高温下的跃迁线强度及模拟光谱．这对于研究C4分子的高温光谱有一定的参考价值．

英文摘要：

Using B3LYP density functional methods and 6 -- 311g （d, p） basis sets, the molecular geometry, vibrational frequency and rotational constant of the ground state of C4 are calculated. The transition line frequencies of the v3＋v4 -v4 band of C4 are obtained using linear model. The results calculated are in good agreement with the experimental values. On this basis ,The research calculates the total partiton function ,the line frequency and the line intensities of two important bands of C4, 10000-00000 and 01000-00000,and gains its behaves and simulated spectra at 2 000 K and 3 000 K . This work has some reference value for spectral research of C4 at high temperature.

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期刊信息
  • 《河南师范大学学报：自然科学版》
  • 北大核心期刊（2011版）
  • 主管单位:河南师范大学
  • 主办单位:河南师范大学
  • 主编：王记录
  • 地址：河南省新乡市建设东路46号
  • 邮编：453007
  • 邮箱：
  • 电话：0373-3329394 3329272
  • 国际标准刊号：ISSN：1000-2367
  • 国内统一刊号：ISSN：41-1109/N
  • 邮发代号:36-55
  • 获奖情况:
  • 国家新闻出版局、国家科委优秀学报奖,河南省科委、河南省教委优秀学报
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,美国数学评论（网络版）,英国农业与生物科学研究中心文摘,德国数学文摘,英国动物学记录,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）
  • 被引量:7535