A priori simulations of condensed-phase molecular spectroscopy

凝聚相分子光谱的先验模拟

• 批准号: DP0451079
• 负责人: Prof Jeffrey Reimers
• 金额: $ 12.41万
• 依托单位: The University of Sydney
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2004
• 资助国家: 澳大利亚
• 起止时间: 2004-03-01 至 2007-03-01
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0451079
• 关键词: priori; simulations; condensed; phase; molecular

Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in excited states obtained using density-functional theory. We will adapt these methods to solve fundamental chemical problems involving the intermolecular interactions of molecules that have absorbed light- in particular, hydrogen-bonding interactions in water, studying, eg., chemical solvation and optical damage to DNA.

分子光谱学用于探测化学、生物学和纳米科学中的现象，但对结果的解释往往需要对光谱进行模拟。虽然大多数应用涉及凝聚态，但直到最近，最精确的计算只能对气相分子进行。去年，一项重大进展开始出现，源于利用密度泛函理论获得激发态分子的分析原子力。我们将采用这些方法来解决涉及吸收光的分子间相互作用的基本化学问题，特别是水中的氢键相互作用。化学溶剂化和对DNA的光学损伤。