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Study of Spectroscopic and Vibrational Properties of thePhthalocyanine Molecule (ππππππππ) and MagnesiumPhthalocyanine (ππππππππ ππ) by Using QuantumPrograms
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ΩΩΫΨ³ΩΨ―Ω
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mohammad abdul hakeem sh. ,mohammed sarah ibrahim
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Ω
ΩΨ¨ΨΉ
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kirkuk university journal: scientific studies - 2020 - Ψ―ΩΨ±Ω : 15 - Ψ΄Ω
Ψ§Ψ±Ω : 2 - Ψ΅ΩΨΩ:45 -62
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ΪΪ©ΫΨ―Ω
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In this paper calculation spectroscopic and vibrational properties using semi-empiricalmethod, through the results showed the ir spectra, the value of the lowest amount of totalenergy for h2pc molecule was equal to (β7049.071kcalβmol) for (c16-h41) and(β7049.07kcalβmol) for (c27-h43), for mgpc molecule is equal to (β6974.54kcalβmol)for (c17-h42) and (β6974.55kcalβmol) for (c28-h44), and after that equilibrium distance is(r = πeq = 1.09aΒ°) for each molecule. the theoretical and experimental results werecompared to the energy gap, for h2pc (5.67 ev), (5.04 ev), for mgpc (5.043 ev), (2.73 ev),respectively.
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Ϊ©ΩΫΨ―ΩΨ§ΪΩ
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Phthalocyanine (H2Pc) ,PM3 Method ,Spectroscopic and Vibrational Properties
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Ψ’Ψ―Ψ±Ψ³
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kirkuk university, college of education for pure science, department of physics, Iraq, kirkuk university, college of education for pure science, department of physics, Iraq
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ΩΎΨ³Ψͺ Ψ§ΩΪ©ΨͺΨ±ΩΩΫΪ©Ϋ
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sarah.ibraheem8294@gmail.com
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Authors
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