Haptic representation of the atom
Haptic representation of the atom
复制标题
原子的触觉表示
DOI：
10.1109/iv.2000.859761
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发表时间：
2000
期刊：
影响因子：
--
通讯作者：
Chaim Gingold
中科院分区：
文献类型：
--
作者：
Erica Harvey;Chaim Gingold
代表原子轨道的三维函数传统上对化学学生来说是难以概念化的。大部分的本科物理化学教材都致力于分解和简化电子密度函数，使它们能够直观地表示出来。传统的方法包括皮肤（某些概率的等值面和外壳）、三维投影（颜色、轮廓、切片）和二维图形。Phantom 3D触觉界面的初步工作表明，触觉是化学家表示原子轨道的工具集的重要补充。有了Phantom，用户只需在真实的三维空间中移动，就能感知到电子密度作为Phantom笔上的力。在我们的工作中，力与电子在任何一点的概率密度函数成正比，由描述特定原子轨道的波函数的平方给出（/spl psi//sup 2/(r, /spl theta/, /spl phi/)）。节点被感觉为零力区域，增加/spl psi//sup 2/值被感觉为增加阻力，最大值通过触觉“点击”传达。先前Wanger（1998）将Phantom应用于化学，利用触觉进行分子对接反馈。这项工作解决了完全不同的问题，即单个原子轨道的概率密度函数的触觉可视化。化学学生的反馈是积极的，化学教师对继续发展这项工作的兴趣很高。
Three-dimensional functions that represent atomic orbitals are traditionally difficult for chemistry students to conceptualize. Large sections of undergraduate physical chemistry texts are devoted to breaking apart and simplifying electron density functions so they can be visually represented. Traditional methodologies include skins (isosurfaces and enclosures of certain probabilities), three-dimensional projections (color, contours, slices) and two-dimensional graphs. Preliminary work with the Phantom 3D haptic interface suggests that haptics are an important addition to the chemist's tool set for representing atomic orbitals. With the Phantom, users simply move through real three-dimensional space and perceive the electron density as the force on the Phantom's pen. In our work, the force is proportional to the probability density function for the electron at any point, given by the square of the wavefunction describing a particular atomic orbital (/spl psi//sup 2/(r, /spl theta/, /spl phi/)). Nodes are felt as regions of zero force, increasing /spl psi//sup 2/ values are felt as increasing resistance, and maxima are communicated by haptic "clicks". Previous application of the Phantom to chemistry by Wanger (1998) utilized haptics for molecular docking feedback. The work tackles the altogether different problem of haptically visualizing the probability density functions of individual atomic orbitals. Feedback from chemistry students is positive and interest in continued development of the work is high among chemistry faculty.