Hybrid Orbital Identification via Bond Angle Calculation
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Solution Overview
Problem
Existing methods for determining molecular force fields in molecules face challenges due to low calculation accuracy, leading to erroneous bond type assignments and subsequent incorrect molecular force fields, especially when bond distances are small and quantum-mechanical calculations are imprecise.
Innovation Solution
An identifying program and apparatus that selects specific atoms in a molecule and calculates bond angles to identify hybrid orbital types, using position information stored in a storage unit, thereby improving the accuracy of molecular force field assignment even with low quantum-mechanical calculation accuracy.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Ease of manufacture
If bond type is determined based on bond distance between atoms, then the determination process is simple, but the accuracy is low and erroneous bond type may be determined
Solution Approach 1:
The patent changes the parameter used for bond type determination from bond distance to bond angle. By calculating the bond angle formed by three atoms (first atom, second atom, third atom) and comparing it with predetermined angle ranges associated with different hybrid orbital types, the system achieves more accurate bond type determination. This parameter change resolves the contradiction by providing higher measurement precision while maintaining reasonable computational simplicity.
2Loss of energy
If quantum-mechanical calculation accuracy is low, then the calculation cost is reduced, but erroneous bond type and molecular force field assignment occurs
Solution Approach 1:
The patent shifts from using bond distance (which is sensitive to quantum-mechanical calculation accuracy) to using bond angle as the determining parameter. Bond angles are more robust to calculation inaccuracies, allowing reliable hybrid orbital type identification even when quantum-mechanical calculations have lower precision. This resolves the contradiction by maintaining reliability while permitting lower calculation costs.
3Ease of operation
If bond distance threshold is used for bond type determination, then the method is easy to implement, but the small difference in bond distance makes accurate determination difficult
Solution Approach 1:
The patent replaces bond distance threshold comparison with bond angle range comparison. Since different hybrid orbital types (sp, sp2, sp3) have distinctly different characteristic bond angles, this parameter change provides better discrimination between bond types. The method remains easy to implement through straightforward angle calculation and range comparison, resolving the contradiction between ease of operation and measurement precision.
Data Source
AI summary
A storage medium stores an identifying program that causes a computer to execute selecting, from a molecule in a structurally stable state, a second atom and a third atom that combine with a first atom; calculating a first angle between a first straight line passing through the first atom and the selected second atom and a second straight line passing through the first atom and the selected third atom, by referring to a first storage unit in which position information of each atom in the molecule is stored; and identifying a hybrid orbital type of the first atom based on the calculated first angle, by referring to a second storage unit which is stored a condition satisfied by a bond angle formed by the atom and two atoms that combine with the atom being stored in the second storage unit in association with a hybrid atomic orbital type.