Beyond the Orbital Picture: New Computational Approaches to Chemical Phenomena

超越轨道图片：化学现象的新计算方法

• 批准号: 262010-2013
• 负责人: Ayers, Paul
• 金额: $ 9.03万
• 依托单位: McMaster University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2016
• 资助国家: 加拿大
• 起止时间: 2016-01-01 至 2017-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=594698
• 关键词: Beyond; Orbital; Picture; New; Computational

Chemists solve problems by making molecules and materials with useful properties. Sometimes a chemical problem can be solved by finding an efficient and environmentally friendly way to make a known substance from readily available starting materials. Computational chemistry software lets chemists explore possible synthetic pathways before they embark on the time-consuming quest to make a substance. Sometimes solving a chemical problem requires creating an entirely new substance. It is impossible to systematically test all possible substances, so chemists use qualitative theoretical rules and quantitative computations to navigate through the astronomical number of possibilities until they find a substance with desirable properties.

化学家通过制造具有有用性质的分子和材料来解决问题。有时，一个化学问题可以通过找到一种有效的、对环境友好的方法来解决，这种方法可以从容易获得的原料中制造出已知的物质。计算化学软件可以让化学家在着手制造一种物质之前探索可能的合成途径。有时解决一个化学问题需要创造一种全新的物质。系统地测试所有可能的物质是不可能的，所以化学家们使用定性理论规则和定量计算来导航天文数字的可能性，直到他们找到一种具有理想性质的物质。