Coexistence of metastable nitric acid dihydrates: A molecular level contribution to understanding the formation of polar stratospheric clouds crystals

被引：8

作者：

Al Natsheh, Anas

Nadykto, Alexey B.

Mikkelsen, Kurt V.

Yu, Fangqun

Ruuskanen, Juhani

机构：

[1] Univ Kuopio, Dept Environm Sci, FIN-70211 Kuopio, Finland

[2] SUNY Albany, Atmospher Sci Res Ctr, Albany, NY 12203 USA

[3] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 426卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2006.05.082

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this Letter, structure and properties of gas-phase dihydrates of nitric acid (NAD) have been studied using density functional theory. Three equilibrium NAD structures, including two new isomers have been determined and their structural data, vibrational transitions, infrared-spectra, dipole moments, and thermodynamics properties have been investigated. The results obtained were used to explore the formation pathways for gas-phase di and trihydrates (NAT) of the nitric acid - key components of the ice crystals formed in polar stratospheric clouds. The present study leads us to conclude that nitric acid crystals under stratospheric conditions are formed mainly from PNAD and beta-NAT. (c) 2006 Elsevier B.V. All rights reserved.

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页码：20 / 25

页数：6

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