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Structure, stability, spectroscopy and atmospheric significance of select hydrogen-bonded complexes.

机译：所选氢键配合物的结构，稳定性，光谱学和大气意义。

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This investigation focuses on the chemical and photochemical reactivity, structure, bonding, stability, abundance, spectroscopy, and relative atmospheric importance of some novel atmospheric absorbers. Specifically, laboratory and computational studies have been used to examine the atmospheric relevance of near-infrared alkylperoxy (RO2) photochemistry, to investigate the spectroscopy, physicochemical properties, and the atmospheric role of select hydrated molecular complexes, to characterize the infrared and overtone spectroscopy of vapor phase formic and acetic acid, and to explore the formation of HCOOH-H2O and CH3COOH-H2O at equilibrium conditions. Fourier transform spectroscopy (FTS) was used to probe the alkylperoxy à 2A′ ← X˜ 2A″ electronic transition in order to measure the absorption cross-section of this near-infrared transition and evaluate the tropospheric implications of near-IR RO2 photolysis. It has been proposed that this transition could result in an RO2 electron configuration that facilitates intramolecular rearrangement and subsequent photodissociation into a variety of photoproducts, including OH, HO2 and a host of possible aldehydes, ketones and alkenes. Equilibrium thermodynamics were used to investigate the abundance and atmospheric role of O2-H2O, N2-H2O, Ar-H2 O, CO2-H2O, O3-H2O, H 2O-H2O, HNO3-H2O, HCOOH-H2O, CH3COOH-H2O and higher-order water clusters. The effect that monomer concentrations, temperature, and binding energies have on these calculated abundances and the competition which arises between entropy and energy at atmospherically-relevant temperatures are discussed. Fourier transform spectroscopy was used to measure the infrared and overtone spectroscopy of vapor-phase organic acids and investigate the formation of HCOOH-H2O and CH3COOH-H2O in equilibrium cells and supersonic jet expansions.
机译：这项研究的重点是某些新型大气吸收剂的化学和光化学反应性，结构，键合，稳定性，丰度，光谱学和相对大气重要性。具体来说，实验室和计算研究已用于检查近红外烷基过氧（RO 2 ）光化学与大气的相关性，以研究光谱，理化性质以及某些水合分子配合物在大气中的作用，表征气相甲酸和乙酸的红外和泛光光谱，并探讨HCOOH-H 2O和CH 3 COOH-H 2 <在平衡条件下为O。用傅里叶变换光谱法（FTS）探测烷基过氧化物Ã 2 A '←X〜 2 A ''电子跃迁，以测量该近红外跃迁的吸收截面，并评估近红外RO 2 光解的对流层含义。有人提出这种转变可能会导致RO 2 电子构型，从而促进分子内重排和随后的光解离成各种光产物，包括OH，HO 2 和主体可能的醛，酮和烯烃。利用平衡热力学研究了O 2 -H 2 O，N 2 -H 2的丰度和大气作用。 sub> O，Ar-H 2 O，CO 2 -H 2 O，O 3 -H < sub> 2 O，H 2 OH 2 O，HNO 3 -H 2 O， HCOOH-H 2 O，CH 3 COOH-H 2 O和高阶水团簇。讨论了单体浓度，温度和结合能对这些计算的丰度的影响，以及在与大气有关的温度下熵和能量之间产生的竞争。用傅里叶变换光谱法测量气相有机酸的红外和泛光谱，并研究HCOOH-H 2 O和CH 3 COOH-H 2 O在平衡细胞和超音速射流膨胀中。

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