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<h1>Chemistry Batch 13: Quantum Chemistry</h1>
<div class="navigation">
<a href="index.html">← Back to Programming Framework</a>
<a href="chemistry_index.html">← Back to Chemistry Index</a>
</div>
<div class="process-title">Process 1: Molecular Orbitals</div>
<div class="figure">
<div class="mermaid">
graph TD
A1[Atomic Orbitals] --> B1[Molecular Orbital Method]
C1[Electronic Structure] --> D1[Wave Function Analysis]
E1[Energy Levels] --> F1[Computational Setup]
B1 --> G1[Orbital Combination]
D1 --> H1[Wave Function Calculation]
F1 --> I1[Basis Set Selection]
G1 --> J1[Linear Combination]
H1 --> K1[Schrödinger Equation]
I1 --> L1[Computational Parameters]
J1 --> M1[Orbital Formation]
K1 --> L1
L1 --> N1[Energy Calculation]
M1 --> O1[Bonding Orbitals]
N1 --> P1[Quantum Calculation]
O1 --> Q1[Electronic Structure]
P1 --> R1[Antibonding Orbitals]
Q1 --> S1[Orbital Analysis]
R1 --> T1[Molecular Properties]
S1 --> U1[Energy Level Analysis]
T1 --> V1[Property Calculation]
U1 --> W1[Quantum Efficiency]
V1 --> X1[Molecular Characterization]
W1 --> Y1[Process Optimization]
X1 --> Z1[Final Molecular Orbitals]
Y1 --> Z1
style A1 fill:#ff6b6b,color:#fff
style C1 fill:#ff6b6b,color:#fff
style E1 fill:#ff6b6b,color:#fff
style B1 fill:#ffd43b,color:#000
style D1 fill:#ffd43b,color:#000
style F1 fill:#ffd43b,color:#000
style G1 fill:#ffd43b,color:#000
style H1 fill:#ffd43b,color:#000
style I1 fill:#ffd43b,color:#000
style J1 fill:#ffd43b,color:#000
style K1 fill:#ffd43b,color:#000
style L1 fill:#ffd43b,color:#000
style M1 fill:#51cf66,color:#fff
style N1 fill:#51cf66,color:#fff
style O1 fill:#51cf66,color:#fff
style P1 fill:#51cf66,color:#fff
style Q1 fill:#51cf66,color:#fff
style R1 fill:#51cf66,color:#fff
style S1 fill:#51cf66,color:#fff
style T1 fill:#51cf66,color:#fff
style U1 fill:#51cf66,color:#fff
style V1 fill:#51cf66,color:#fff
style W1 fill:#51cf66,color:#fff
style X1 fill:#51cf66,color:#fff
style Y1 fill:#51cf66,color:#fff
style Z1 fill:#b197fc,color:#fff
</div>
<div class="figure-caption">
<strong>Figure 1.</strong> Molecular orbitals process showing orbital combination, electronic structure, and quantum calculation.
</div>
</div>
<div class="process-title">Process 2: Electronic Transitions</div>
<div class="figure">
<div class="mermaid">
graph TD
A2[Ground State] --> B2[Electronic Transition Method]
C2[Excited States] --> D2[Energy Level Analysis]
E2[Photon Energy] --> F2[Transition Calculation]
B2 --> G2[State Preparation]
D2 --> H2[Energy Level Calculation]
F2 --> I2[Transition Probability]
G2 --> J2[Initial State]
H2 --> K2[Energy Differences]
I2 --> L2[Selection Rules]
J2 --> M2[State Characterization]
K2 --> L2
L2 --> N2[Transition Analysis]
M2 --> O2[State Transitions]
N2 --> P2[Electronic Excitation]
O2 --> Q2[Quantum Analysis]
P2 --> R2[Excited State Formation]
Q2 --> S2[Transition Analysis]
R2 --> T2[State Properties]
S2 --> U2[Transition Probability]
T2 --> V2[Property Calculation]
U2 --> W2[Quantum Efficiency]
V2 --> X2[State Characterization]
W2 --> Y2[Process Optimization]
X2 --> Z2[Final Electronic States]
Y2 --> Z2
style A2 fill:#ff6b6b,color:#fff
style C2 fill:#ff6b6b,color:#fff
style E2 fill:#ff6b6b,color:#fff
style B2 fill:#ffd43b,color:#000
style D2 fill:#ffd43b,color:#000
style F2 fill:#ffd43b,color:#000
style G2 fill:#ffd43b,color:#000
style H2 fill:#ffd43b,color:#000
style I2 fill:#ffd43b,color:#000
style J2 fill:#ffd43b,color:#000
style K2 fill:#ffd43b,color:#000
style L2 fill:#ffd43b,color:#000
style M2 fill:#51cf66,color:#fff
style N2 fill:#51cf66,color:#fff
style O2 fill:#51cf66,color:#fff
style P2 fill:#51cf66,color:#fff
style Q2 fill:#51cf66,color:#fff
style R2 fill:#51cf66,color:#fff
style S2 fill:#51cf66,color:#fff
style T2 fill:#51cf66,color:#fff
style U2 fill:#51cf66,color:#fff
style V2 fill:#51cf66,color:#fff
style W2 fill:#51cf66,color:#fff
style X2 fill:#51cf66,color:#fff
style Y2 fill:#51cf66,color:#fff
style Z2 fill:#b197fc,color:#fff
</div>
<div class="figure-caption">
<strong>Figure 2.</strong> Electronic transitions process illustrating state transitions, excitation analysis, and quantum efficiency.
</div>
</div>
<div class="process-title">Process 3: Computational Methods</div>
<div class="figure">
<div class="mermaid">
graph TD
A3[Molecular System] --> B3[Computational Method Selection]
C3[Quantum Theory] --> D3[Algorithm Implementation]
E3[Computational Resources] --> F3[Calculation Setup]
B3 --> G3[Method Selection]
D3 --> H3[Algorithm Development]
F3 --> I3[Resource Allocation]
G3 --> J3[DFT Selection]
H3 --> K3[Code Implementation]
I3 --> L3[Computational Parameters]
J3 --> M3[Functional Selection]
K3 --> L3
L3 --> N3[Calculation Execution]
M3 --> O3[Electronic Structure]
N3 --> P3[Quantum Calculation]
O3 --> Q3[Computational Analysis]
P3 --> R3[Energy Calculation]
Q3 --> S3[Property Analysis]
R3 --> T3[Molecular Properties]
S3 --> U3[Accuracy Assessment]
T3 --> V3[Property Validation]
U3 --> W3[Computational Efficiency]
V3 --> X3[Result Characterization]
W3 --> Y3[Process Optimization]
X3 --> Z3[Final Computational Results]
Y3 --> Z3
style A3 fill:#ff6b6b,color:#fff
style C3 fill:#ff6b6b,color:#fff
style E3 fill:#ff6b6b,color:#fff
style B3 fill:#ffd43b,color:#000
style D3 fill:#ffd43b,color:#000
style F3 fill:#ffd43b,color:#000
style G3 fill:#ffd43b,color:#000
style H3 fill:#ffd43b,color:#000
style I3 fill:#ffd43b,color:#000
style J3 fill:#ffd43b,color:#000
style K3 fill:#ffd43b,color:#000
style L3 fill:#ffd43b,color:#000
style M3 fill:#51cf66,color:#fff
style N3 fill:#51cf66,color:#fff
style O3 fill:#51cf66,color:#fff
style P3 fill:#51cf66,color:#fff
style Q3 fill:#51cf66,color:#fff
style R3 fill:#51cf66,color:#fff
style S3 fill:#51cf66,color:#fff
style T3 fill:#51cf66,color:#fff
style U3 fill:#51cf66,color:#fff
style V3 fill:#51cf66,color:#fff
style W3 fill:#51cf66,color:#fff
style X3 fill:#51cf66,color:#fff
style Y3 fill:#51cf66,color:#fff
style Z3 fill:#b197fc,color:#fff
</div>
<div class="figure-caption">
<strong>Figure 3.</strong> Computational methods process showing algorithm implementation, quantum calculation, and computational efficiency.
</div>
</div>
<div class="process-title">Process 4: Reaction Pathways</div>
<div class="figure">
<div class="mermaid">
graph TD
A4[Reactant State] --> B4[Reaction Pathway Method]
C4[Transition States] --> D4[Energy Surface Analysis]
E4[Product State] --> F4[Pathway Calculation]
B4 --> G4[Pathway Identification]
D4 --> H4[Energy Surface Mapping]
F4 --> I4[Reaction Coordinate]
G4 --> J4[Initial State]
H4 --> K4[Energy Barriers]
I4 --> L4[Coordinate Analysis]
J4 --> M4[Reaction Initiation]
K4 --> L4
L4 --> N4[Transition State]
M4 --> O4[Pathway Evolution]
N4 --> P4[Reaction Progress]
O4 --> Q4[Quantum Analysis]
P4 --> R4[Product Formation]
Q4 --> S4[Pathway Analysis]
R4 --> T4[Reaction Properties]
S4 --> U4[Barrier Analysis]
T4 --> V4[Property Calculation]
U4 --> W4[Pathway Efficiency]
V4 --> X4[Reaction Characterization]
W4 --> Y4[Process Optimization]
X4 --> Z4[Final Reaction Pathway]
Y4 --> Z4
style A4 fill:#ff6b6b,color:#fff
style C4 fill:#ff6b6b,color:#fff
style E4 fill:#ff6b6b,color:#fff
style B4 fill:#ffd43b,color:#000
style D4 fill:#ffd43b,color:#000
style F4 fill:#ffd43b,color:#000
style G4 fill:#ffd43b,color:#000
style H4 fill:#ffd43b,color:#000
style I4 fill:#ffd43b,color:#000
style J4 fill:#ffd43b,color:#000
style K4 fill:#ffd43b,color:#000
style L4 fill:#ffd43b,color:#000
style M4 fill:#51cf66,color:#fff
style N4 fill:#51cf66,color:#fff
style O4 fill:#51cf66,color:#fff
style P4 fill:#51cf66,color:#fff
style Q4 fill:#51cf66,color:#fff
style R4 fill:#51cf66,color:#fff
style S4 fill:#51cf66,color:#fff
style T4 fill:#51cf66,color:#fff
style U4 fill:#51cf66,color:#fff
style V4 fill:#51cf66,color:#fff
style W4 fill:#51cf66,color:#fff
style X4 fill:#51cf66,color:#fff
style Y4 fill:#51cf66,color:#fff
style Z4 fill:#b197fc,color:#fff
</div>
<div class="figure-caption">
<strong>Figure 4.</strong> Reaction pathways process showing transition states, energy barriers, and pathway optimization.
</div>
</div>
<div class="process-title">Process 5: Spectroscopic Calculations</div>
<div class="figure">
<div class="mermaid">
graph TD
A5[Molecular System] --> B5[Spectroscopic Calculation Method]
C5[Quantum States] --> D5[Transition Analysis]
E5[Spectroscopic Properties] --> F5[Calculation Setup]
B5 --> G5[State Preparation]
D5 --> H5[Transition Selection]
F5 --> I5[Computational Parameters]
G5 --> J5[Initial State]
H5 --> K5[Transition Rules]
I5 --> L5[Calculation Setup]
J5 --> M5[State Characterization]
K5 --> L5
L5 --> N5[Spectroscopic Calculation]
M5 --> O5[Property Calculation]
N5 --> P5[Transition Analysis]
O5 --> Q5[Quantum Analysis]
P5 --> R5[Spectroscopic Properties]
Q5 --> S5[Property Analysis]
R5 --> T5[Spectroscopic Features]
S5 --> U5[Intensity Calculation]
T5 --> V5[Feature Analysis]
U5 --> W5[Spectroscopic Efficiency]
V5 --> X5[Spectroscopic Characterization]
W5 --> Y5[Process Optimization]
X5 --> Z5[Final Spectroscopic Properties]
Y5 --> Z5
style A5 fill:#ff6b6b,color:#fff
style C5 fill:#ff6b6b,color:#fff
style E5 fill:#ff6b6b,color:#fff
style B5 fill:#ffd43b,color:#000
style D5 fill:#ffd43b,color:#000
style F5 fill:#ffd43b,color:#000
style G5 fill:#ffd43b,color:#000
style H5 fill:#ffd43b,color:#000
style I5 fill:#ffd43b,color:#000
style J5 fill:#ffd43b,color:#000
style K5 fill:#ffd43b,color:#000
style L5 fill:#ffd43b,color:#000
style M5 fill:#51cf66,color:#fff
style N5 fill:#51cf66,color:#fff
style O5 fill:#51cf66,color:#fff
style P5 fill:#51cf66,color:#fff
style Q5 fill:#51cf66,color:#fff
style R5 fill:#51cf66,color:#fff
style S5 fill:#51cf66,color:#fff
style T5 fill:#51cf66,color:#fff
style U5 fill:#51cf66,color:#fff
style V5 fill:#51cf66,color:#fff
style W5 fill:#51cf66,color:#fff
style X5 fill:#51cf66,color:#fff
style Y5 fill:#51cf66,color:#fff
style Z5 fill:#b197fc,color:#fff
</div>
<div class="figure-caption">
<strong>Figure 5.</strong> Spectroscopic calculations process showing transition analysis, property calculation, and spectroscopic efficiency.
</div>
</div>
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<a href="index.html">← Back to Programming Framework</a>
<a href="chemistry_index.html">← Back to Chemistry Index</a>
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<p style="margin-bottom: 0.5rem;"><strong>Gary Welz</strong></p>
<p style="margin-bottom: 0.5rem;">Retired Faculty Member</p>
<p style="margin-bottom: 0.5rem;">John Jay College, CUNY (Department of Mathematics and Computer Science)</p>
<p style="margin-bottom: 0.5rem;">Borough of Manhattan Community College, CUNY</p>
<p style="margin-bottom: 0.5rem;">CUNY Graduate Center (New Media Lab)</p>
<p style="margin-bottom: 0.5rem;">Email: gwelz@jjay.cuny.edu</p>
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