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Updated: May 13, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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运动方程内部合约多参数单元合集群理论

Shuhang Li1, Zijun Zhao1, Francesco A Evangelista1

  • 1Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.

The Journal of chemical physics
|April 16, 2025
PubMed
概括

我们开发了一种新的计算方法,即运动方程内部合约多参数单元合集群 (EOM-ic-MRUCC),用于准确计算分子激发状态,特别是在复杂系统中. 这种方法提供了非常准确的结果,并降低了计算成本.

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Equation of Motion: Center of Mass01:14

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The equation of motion for a single particle can be expanded to encompass a system of particles consisting of n particles. For any arbitrarily chosen particle within this system, the net force acting upon it is the aggregate of both internal and external forces. Extending this principle to all particles within the system results in the equation of motion for the entire assembly.
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Equation of Motion for a Rigid Body

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Imagine a rigid body that is rotating at an angular velocity of ω within an inertial frame of reference. Along with this, picture a second rotating frame that is attached to the body itself. This frame moves along with the body and possesses an angular velocity of Ω. The total moment about the center of mass is calculated by adding the rate of change of angular momentum about the center of mass in relation to the rotating frame and the cross-product of the body's angular velocity...
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Equation of Motion: General Plane motion

In the context of a rigid body's movement within a general plane, it is important to understand that this motion is typically triggered by external forces or couple moments exerted onto it. This principle can be explained through Newton's second law, which stipulates the translational motion of the body's center of mass along each axis.
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