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The Uncertainty Principle

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Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...

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関連する実験動画

Updated: Feb 11, 2026

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Published on: September 7, 2019

古典反応散乱と時間エネルギー不確定性関係の組み合わせ

Laurent Bonnet¹, Maurice Monnerville²

¹Univ. Bordeaux, CNRS, Bordeaux INP, ISM, UMR 5255, F-33400 Talence, France. claude-laurent.bonnet@u-bordeaux.fr.

Physical chemistry chemical physics : PCCP

|February 10, 2026

まとめ

ガウシアンビニングは、トラジェクトリに統計的重みを割り当てることにより、化学反応の古典ダイナミクスシミュレーションを強化します。この研究では、この方法を活性化錯体に拡張し、反応確率予測を改善します。

キーワード:

ガウシアンビニング活性化錯体反応確率古典ダイナミクス時間エネルギー不確定性関係

さらに関連する動画

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In vivo Imaging of Biological Tissues with Combined Two-Photon Fluorescence and Stimulated Raman Scattering Microscopy

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関連する実験動画

Last Updated: Feb 11, 2026

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Published on: September 7, 2019

Measuring the Time-Evolution of Nanoscale Materials with Stopped-Flow and Small-Angle Neutron Scattering

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Published on: August 6, 2021

In vivo Imaging of Biological Tissues with Combined Two-Photon Fluorescence and Stimulated Raman Scattering Microscopy

In vivo Imaging of Biological Tissues with Combined Two-Photon Fluorescence and Stimulated Raman Scattering Microscopy

Published on: December 20, 2021

科学分野:

化学ダイナミクス
計算化学
物理化学

背景:

2000年代初頭から使用されているガウシアンビニングは、分子線実験における状態分解断面積を予測するための古典力学シミュレーションを洗練させます。
この方法は、古典的な軌道にガウシアン統計的重みを割り当て、量子化された値に近い生成物エネルギーを優先します。

研究の目的:

ガウシアンビニングを化学反応における活性化錯体に拡張すること。
定常状態と時間依存状態の両方の活性化錯体を組み込むこと。
反応確率計算の精度を向上させること。

主な方法:

活性化錯体を狭いガウシアン重みを持つ定常状態として扱うこと。
時間エネルギー不確定性関係と一致するように、広げられたガウシアン重みを持つ時間依存状態として活性化錯体を扱うこと。
時間依存アプローチと放物線断熱障壁を通るトンネリング計算との結合。

主要な成果:

拡張されたガウシアンビニング法を、長寿命および短寿命の活性化錯体を持つモデルプロセスにおける反応確率の計算に適用しました。
計算された反応確率は、量子確率と非常に良好な一致を示しました。
量子確率形状の解析を、古典力学と時間エネルギー不確定性関係を用いて行いました。

結論:

拡張されたガウシアンビニング法は、反応確率の正確な予測を提供します。
この研究は、古典力学、時間エネルギー不確定性関係、および量子確率の関係についての洞察を提供します。
遷移状態におけるゼロ点エネルギーの違反の可能性を調査します。