Method for measuring coulomb interaction energy of s electron cloud and other electron clouds

By using rotation and equivalent distance substitution, the computational complexity of the Coulomb interaction energy between hydrogen atoms and other electron clouds is reduced, enabling efficient calculation of the Coulomb interaction energy, which is suitable for high-precision quantum chemical calculations.

CN121709048APending Publication Date: 2026-03-20YILI NORMAL UNIV
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Patent Information

Application Number
CN202511967077.0
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2025-12-24
Publication Date
2026-03-20

AI Technical Summary

Technical Problem

In existing technologies, the calculation efficiency of the Coulomb interaction energy between hydrogen atoms and different electron clouds is low, making it difficult to apply to high-precision quantum chemical and physical calculations.

Method used

By rotating the coordinate system of the 1s electron cloud of the hydrogen atom and other electron clouds around the horizontal axis of symmetry, the micro-region of the second electron cloud is projected onto the electron line connecting the center of the first electron cloud and the center of the second electron cloud. The electron spacing is replaced with the equivalent distance, and the Coulomb interaction energy is calculated by quadruple integration using the measured projection distance, radius parameters and angle parameters.

Benefits of technology

The complexity of computational integration has been reduced from a quintuple integral to a quadruple integral, significantly improving computational efficiency and making it suitable for high-precision quantum chemical calculations.

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Abstract

The invention discloses a method for measuring coulombic interaction energy of s electron cloud and other electron clouds, and relates to the technical field of electron cloud coulombic interaction energy calculation optimizing.After spatial symmetry transformation, the distance between a hydrogen atom 1s electron cloud microcell and a second electron cloud microcell is replaced with an equivalent projection distance, and the coulombic interaction energy of the s electron cloud and other electron clouds is calculated. The equivalent projection distance is the distance between the hydrogen atom 1s electron cloud microcell and the rotated second electron cloud microcell, and the projection distance is a measurable numerical value on a connecting line of the electron cloud microcells, so that only four parameters, namely a radial parameter and an angle parameter, of the hydrogen atom 1s electron cloud microcell and the second electron cloud microcell need to be integrated, and then the hydrogen atom 1s electron cloud microcell and the second electron cloud microcell can be obtained. The coulomb interaction energy can be solved by using quadruple integration, which is reduced by one time compared with the previous quintuple integration, and the calculation efficiency of the coulomb interaction energy between the s electron cloud and other electron clouds can be greatly improved.
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