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    "meta": {"type": "article-journal", "title": "Harmonic bond parameters for small organic molecules from a two-step fit", "author": [{"family": "Hale", "given": "R."}, {"family": "Osei", "given": "M."}], "container-title": "Journal of Example Chemistry", "volume": "14", "page": "101-109", "issued": {"date-parts": [[2026, 3, 2]]}, "DOI": "10.5555/example.hale.2026"},
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      {"kind": "title", "children": [{"s": ["Harmonic bond parameters for small organic molecules from a two-step fit"], "fidelity": "F2"}]},
      {"kind": "authors", "runs": ["R. Hale and M. Osei"], "fidelity": "F2"},
      {"kind": "abstract", "children": [{"p": [
        {"s": ["We fit harmonic bond constants for twelve bonds in two steps, first to a scan and then to vibrational frequencies."], "fidelity": "F2"},
        {"s": ["The two parameter sets agree to within 2% for every bond."], "fidelity": "F2"}
      ]}]}
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    {"kind": "section", "name": "@sec1", "label": "1", "level": 1, "page": 1, "title": "Introduction", "children": [
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        {"name": "@s1", "s": ["Harmonic bond terms remain the most common description of covalent stretching in classical force fields.", {"cite": ["@r1"], "text": "1"}], "fidelity": "F2"},
        {"name": "@s2", "s": ["The bond energy is given by ", {"eq": {"name": "@eq1", "label": "(l)", "tex": "E_{\\mathrm{bond}} = \\frac{1}{2} K_r (r - r_{\\mathrm{eq}})^2", "fidelity": "F1"}}, " where ", {"m": "K_r"}, " is the bond force constant and ", {"m": "r_\\mathrm{eq}"}, " the equilibrium bond length."], "fidelity": "F2"},
        {"name": "@s3", "s": ["Water, H", {"m": "_2"}, "O, served as the first test case, with a bending band near 1595 cm⁻¹.", {"cite": ["@r2"], "text": "2"}], "fidelity": "F2"}
      ]},
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        {"name": "@s4", "s": ["Values below 10-3 kcal mol⁻¹ were treated as zero. ", {"xref": "@tab1", "text": "Table 1"}, " lists the fitted constants for both parameter sets."], "fidelity": "F0"}
      ]}
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        {"name": "@s6a", "s": ["Each bond was scanned in steps of 0.01 Å around its minimum, and the energies were"], "fidelity": "F0"},
        {"name": "@s6b", "s": ["fitted by least squares."], "fidelity": "F0"}
      ]},
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        {"name": "@s7", "s": [{"xref": "@fig1", "text": "Figure 1"}, " shows the scan for the C–C bond of ethane.", {"fn": "@fn1", "text": "a"}], "fidelity": "F2"}
      ]},
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          {"text": "r (Å)", "role": "axis-label", "name": "@ft_x"},
          {"text": "E (kcal mol⁻¹)", "role": "axis-label", "name": "@ft_y"},
          {"text": "1.4", "role": "tick-label"}, {"text": "1.5", "role": "tick-label"}, {"text": "1.6", "role": "tick-label"}
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          {"name": "@cap1", "s": ["Bond energy along the C–C stretch of ethane."], "fidelity": "F2"},
          {"name": "@cap2", "s": ["(a) The scan."], "fidelity": "F2"},
          {"name": "@cap3", "s": ["(b) The residual of the fit."], "fidelity": "F2"}
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