微波硫灯发射光谱的理论模拟  

Theoretical Simulation for the Emission Spectrum of Microwave-driven Sulfur Lamp

作　　者：盖志强[1] 于欣[1] 闫冰[2] 陈飞[1] 李瑞[2] 赵书涛[2] 潘守甫[2] 陈德应[1] 王福利[1] 于俊华[1] 

机构地区：[1]哈尔滨工业大学可调谐(气体)激光技术国家级重点实验室,哈尔滨150080 [2]吉林大学原子与分子物理研究所,长春130012

出　　处：《高等学校化学学报》2008年第11期2262-2266,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:60278009,10604022);黑龙江省科技攻关计划(批准号:GC03A115)资助

摘　　要：通过实验观测了微波硫灯的发光光谱.利用从头计算的多组态准简并微扰理论方法,采用cc-pVQZ基组计算了S2分子B^3Σu^--X^3Σg^-态和B″3Πu-X^3Σg^-态的跃迁矩及其振动态之间跃迁的弗兰克-康登因子,导出了S2分子振动分辨发射谱.同时,利用含时密度泛函方法计算了Sn（n=2～8）分子的吸收谱.将计算得到的S2分子振动分辨发射谱与实验所测得的光谱分布进行了比较分析,解释了微波硫灯的宽谱区发光光谱的特性.The emission spectrum of microwave-driven sulfur lamp was obtained by experimental measurement. The emission moment of S2 B^3Σu^--X^3Σg^-andB″3Πu-X^3Σg^- electronic states and the Franck-Condon factors between their vibrational level were calculated by quantum ab initio method of multi-configuration quasi-degenerate perturbation theory and cc-pVQZ basic set, then, their emission spectra were derived. Absorption spectra of Sn （ n = 2-8 ） molecules were also calculated via time-dependent density functional theory. The emission spectrum and experimental one of S2 molecules were took step to compare and analyze. The results can be used to well explain the emission spectrum characteristic of the microwave-driven sulfur lamp. The theoretical simulation results can well guide the further experiments to fit better with sun＇s spectrum.

关 键 词：多组态准简并微扰理论 含时密度泛函 FRANCK-CONDON因子 S2分子发射光谱 

分 类 号：O641[理学—物理化学]