Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range

• DOI: 10.1002/wcms.70017
• Publication Date: 2025-05-06T07:59:46Z
• Authors: Tao Li; Jiajia Huang; Chu Li; Cui Zhang; Ding Pan
• Keywords: Atmospheric temperature range

ABSTRACT Vibrational spectroscopy is commonly applied for investigating the chemical and physical properties of water aqueous solutions. Ab initio methods are used to analyze experimental spectra, offering valuable insights into structural dynamic properties. In cases where data limited or contentious systems subjected high pressure–temperature conditions extreme spatial confinement, ab can provide guidance experiments. Recent progress in algorithms computational power has driven substantial development spectroscopy. this review, we summarize first principles calculating dipole moments electronic polarizabilities, as well demonstrate use time correlation functions infrared (IR) Raman spectra. Additionally, recent advances machine learning developed expedite spectrum calculations discuss existing challenges that require further advancements field.