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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 | |
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| 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 | |
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| style O1 fill:#51cf66,color:#fff | |
| style P1 fill:#51cf66,color:#fff | |
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| style R1 fill:#51cf66,color:#fff | |
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| style U1 fill:#51cf66,color:#fff | |
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| 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 | |
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| style M2 fill:#51cf66,color:#fff | |
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| 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 | |
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| 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 | |
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| 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> | |
| </div> | |
| <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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