amines in the earth’s atmosphere a density functional theory study of the thermochemistry of pre-nucleation clusters胺在地球大气层的密度泛函理论研究热化学pre-nucleation集群.pdfVIP

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amines in the earth’s atmosphere a density functional theory study of the thermochemistry of pre-nucleation clusters胺在地球大气层的密度泛函理论研究热化学pre-nucleation集群.pdf

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amines in the earth’s atmosphere a density functional theory study of the thermochemistry of pre-nucleation clusters胺在地球大气层的密度泛函理论研究热化学pre-nucleation集群

Entropy 2011, 13, 554-569; doi:10.3390/ OPEN ACCESS entropy ISSN 1099-4300 /journal/entropy Article Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters Alexey B. Nadykto 1,*, Fangqun Yu 1, Marina V. Jakovleva 2, Jason Herb 1 and Yisheng Xu 1,3 1 Atmospheric Sciences Research Center, State University of New York at Albany, 251 Fuller Rd., Albany, NY 12203, USA; E-Mails: yfq@ (F.Y.); jasonh@ (J.H.); xuys@ (Y.X.) 2 Department of Applied Mathematics, Moscow State University of Technology “Stankin”, 3 Vadkoski St., Moscow 127994, Russia; E-Mail: MVJakovleva@.ru 3 Atmospheric Chemistry and Aerosol Research Division, Chinese Research Academy of Environmental Science, Beijing 100012, China * Author to whom correspondence should be addressed; E-Mail: alexn@. Received: 1 January 2011; in revised form: 11 January 2011 / Accepted: 27 January 2011 / Published: 21 February 2011 Abstract: The impact of organic species which are present in the Earth’s atmosphere on the burst of new particles is critically important for the understanding of the molecular nature of atmospheric nucleation phenomena. Amines have recently been proposed as possible stabilizers of binary pre-nucleation clusters. In order to advance the understanding of atmospheric nucleation phenomena, a quantum-chemical study of hydrogen-bonded complexes of binary sulfuric acid-water clusters with methyl-, dimethyl-