Nuclear Charge Electron Balance Tool

Description

Reconcile nuclear charge, net charge and supplied electron count.

Computational chemistry separates composition and electron bookkeeping from basis conventions, coordinates, quadrature and energetic weights. A local exact count or unit conversion can be consistent without identifying a valid electronic state, optimized structure or normalized thermodynamic ensemble.

Reconcile nuclear charge, net charge and supplied electron count.

When to use this tool

Use Nuclear Charge Electron Balance when checking a supplied computational-chemistry count, coordinate, basis or weighting convention.

How to use the tool and how it works

Enter atomicNumbers, atomCounts, netCharge, suppliedElectrons. Keep parallel arrays aligned. Use the units and conventions below.
Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
Read nuclearChargeDecimal, expectedElectronsDecimal, residualDecimal. Use the output convention below.

Reconcile nuclear charge, net charge and supplied electron count. Require aligned atomicNumbers/atomCounts with valid integer domains and nonnegative expected/supplied electrons; nuclear = sum(Z*count), expected = nuclear-netCharge, residual = supplied-expected, all exact decimal text.^[1]

Input field	Meaning and units	Accepted input
atomicNumbers	Atomic Numbers	Required. Array of safe integer; maximum items 256.
atomCounts	Atom Counts	Required. Array of safe integer; minimum 0; maximum items 256.
netCharge	Signed elementary-charge count; positive charge subtracts electrons.	Required. Safe integer.
suppliedElectrons	Nonnegative exact decimal integer text under the stated parsing grammar.	Required. Text; maximum UTF-16 length 8192. Integer syntax: optional + or - and 1-128 decimal digits; leading zeros accepted. Apply the sign restriction above.

Output field	Interpretation	Returned shape
nuclearChargeDecimal	Nuclear Charge Decimal	Required. Text; maximum UTF-16 length 8192.
expectedElectronsDecimal	Expected Electrons Decimal	Required. Text; maximum UTF-16 length 8192.
residualDecimal	Residual Decimal	Required. Text; maximum UTF-16 length 8192.

json

{
  "input": {
    "atomicNumbers": [
      6,
      1
    ],
    "atomCounts": [
      1,
      4
    ],
    "netCharge": 1,
    "suppliedElectrons": "9"
  },
  "output": {
    "nuclearChargeDecimal": "10",
    "expectedElectronsDecimal": "9",
    "residualDecimal": "0"
  }
}

Limitations and assumptions

Positive net charge removes electrons; species identity, isotope, spin and electronic structure are not inferred.
Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.

Alternative or Complementary methods

Use a complete verified electronic-structure or statistical-mechanical model and compatible property/unit conventions for actual molecular inference.

References

Calculation and input contract: computational-chemistry/nuclear-charge-electron-balance — tool.io

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