defter*
defter / katalog / CHEM 552
CHEM 552

Special Topics in Physical Chemistry II

This is a graduate seminar where you push past ground-state quantum chemistry into the machinery behind excited states, spectroscopy, and response properties — essentially, how theorists actually predict what molecules do when light, magnetic fields, or relativistic effects get involved. Expect heavy reading of recent literature, seminar-style presentations, a term project, and homework that asks you to connect TDDFT, vibronic coupling, or NMR parameter calculations back to real spectroscopic observables. It builds on a solid quantum chemistry and DFT background and prepares you to read computational chemistry papers critically, which is essentially the daily reality of research in the field.

Credit3ECTS5FacultyFaculty of ScienceBölümChemistry

Değerlendirme 100% — 4 adım

20%
25%
25%
30%
Homework HW 20%
Term project TP 25%
Midterm M 25%
Final F 30%

Önerilen kaynaklar 3 kitap

📖
Önerilen
ABC of DFT
Kieron Burke
📖
Önerilen
Photochemistry A Modern Theoretical Perspective
Maurizio Persico, Giovanni Granucci
2018 · Springer
📖
Önerilen
Quantum Theory for Chemical Applications: From Basic Concepts to Advanced Topics
Jochen Autschbach
2021 Recommended - Software: ORCA 5.04 Recommended - Software: Multiwfn · 3.8

Haftalık müfredat 14 hafta

Hafta 1
Review of Quantum Chemistry and DFT
Hafta 2
Review of Quantum Chemistry and DFT
Hafta 3
Response theory, Time-dependent Schrödinger Equation
Hafta 4
Excited-State calculations, CIS and TDDFT
Hafta 5
Local, Charge-Transfer, and Hybridized Excited States
Hafta 6
Emission and Absorption Processes
Hafta 7
Vibronic Coupling and Vibrationally-Resolved Electronic Spectra
Hafta 8
Resonance-Raman Spectroscopy
Hafta 9
Relativistic Effects in Molecular Properties
Hafta 10
Intersystem Crossing and Phosphorescence
Hafta 11
Non-Adiabatic Dynamics
Hafta 12
Real-Time Approach for TDDFT
Hafta 13
Calculation of Magnetic Shielding, J Coupling, and Quadrupolar Coupling Constants
Hafta 14
Heavy Atom Effects (HAHA and HALA) on NMR Parameters

Ders notları — henüz yok

CHEM 552 için defter ekibi henüz not yazmadı.

İlk dosyayı sen atarsan — not, slayt, geçmiş sınav, çözüm, cheat-sheet, ne varsa — defter ekibi öğrenci paylaşımlarından bu dersin notlarını yazar. Drive linki / PDF / ZIP, hepsi olur.

← katalog

⚠️ FZ engelleyen şartlar

Course Learning Outcomes: Course Learning Outcome Assessment be able to apply knowledge to a detailed understanding of the electronic structure of atoms and molecules. be able to connect quantum chemistry concepts to the interpretation of spectroscopic data. be able to understand the basic machinery for the theoretical predictions of spectroscopic properties. be able to correlate theoretical predictions with molecular and electronic structure of molecules.

Hocalar 0 bu dönem · 8 geçmiş

Geçmişte ders veren (8 kişi)
Fahri Alkan, Emrah Özensoy, Şefik Süzer, Robert Leon Opila, Üner Çolak, Gershon Greg Borovsky, Gürhan Kalay, Jan A. K. Paul