Ab-initio investigation of absorption spectra for three interstellar aldehydes; A TDDFT study
محل انتشار: کنگره بین المللی علوم و مهندسی
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 374
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شناسه ملی سند علمی:
GERMANCONF01_017
تاریخ نمایه سازی: 26 مرداد 1397
چکیده مقاله:
Propynal, propenal and propanal compounds are three aldehydes molecules that recently were detected in interstellar by Green Bank Telescope (GBT). These molecules in enough pressure and temperature can change to each other by getting hydrogen from propynal to propanal, so hydrogen addition is important in the formation of complex interstellar molecules. Also by absorption spectra of these molecules and study the radiation that we get from interstellar, we can identify the presence of them in interstellar or not. In this paper, we simulate these molecules using QANTUM ESPRESSO computational package which is based on Density Functional Theory (DFT). These molecules have different structure so the optimized geometry of these molecules is calculated. Also absorption spectrum is computed for the most stable structure in the framework of Time Dependent Density Functional Theory (TDDFT) through Liouville Lanczos approach.
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نویسندگان
F Montazeri Najafabadi
Graduated Student, Department of Physics, Faculty of Sciences, Shahrekord University, P.O. Box ۱۱۵, Shahrekord, Iran
A Mokhtari
Associate Professor, Department of Physics, Faculty of Sciences, Shahrekord University, P.O. Box ۱۱۵, Shahrekord, Iran
M Talebi
Graduated Student, Department of Physics, Faculty of Sciences, Shahrekord University, P.O. Box ۱۱۵, Shahrekord, Iran