Large ternary hydrogen-bonded pre-nucleation clusters in the Earth's atmosphere

Jason Herb; Alexey B. Nadykto; Fangqun Yu

doi:10.1016/j.cplett.2011.10.035

Large ternary hydrogen-bonded pre-nucleation clusters in the Earth's atmosphere

Jason Herb
, Alexey B. Nadykto
, Fangqun Yu

Atmospheric Sciences Rsch Center

University at Albany

SUNY Albany

Research output: Contribution to journal › Article › peer-review

75 Scopus citations

Abstract

In the present Letter, large ternary hydrogen-bonded (H₂SO ₄)_n(NH₃)_m(H₂O) _k clusters have been studied using the Density Functional Theory (DFT). Binary and ternary (H₂SO₄)_n(NH ₃)_m(H₂O)_k clusters have been studied focusing on thermochemical properties, which are relevant directly to atmospheric nucleation rates and controlled by affinities of H ₂SO₄, NH₃ and H₂O to the aforementioned pre-nucleation clusters. The composition and size dependencies of the affinities have been studied and structure-properties correlations have been discussed. New thermochemical data for large binary and ternary clusters reported in the present study are ready to be used in the development of quantum-constrained parameterization of ternary nucleation rates.

Original language	English
Pages (from-to)	7-14
Number of pages	8
Journal	Chemical Physics Letters
Volume	518
DOIs	https://doi.org/10.1016/j.cplett.2011.10.035
State	Published - Dec 15 2011

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title = "Large ternary hydrogen-bonded pre-nucleation clusters in the Earth's atmosphere",

abstract = "In the present Letter, large ternary hydrogen-bonded (H2SO 4)n(NH3)m(H2O) k clusters have been studied using the Density Functional Theory (DFT). Binary and ternary (H2SO4)n(NH 3)m(H2O)k clusters have been studied focusing on thermochemical properties, which are relevant directly to atmospheric nucleation rates and controlled by affinities of H 2SO4, NH3 and H2O to the aforementioned pre-nucleation clusters. The composition and size dependencies of the affinities have been studied and structure-properties correlations have been discussed. New thermochemical data for large binary and ternary clusters reported in the present study are ready to be used in the development of quantum-constrained parameterization of ternary nucleation rates.",

author = "Jason Herb and Nadykto, \{Alexey B.\} and Fangqun Yu",

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doi = "10.1016/j.cplett.2011.10.035",

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journal = "Chemical Physics Letters",

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T1 - Large ternary hydrogen-bonded pre-nucleation clusters in the Earth's atmosphere

AU - Herb, Jason

AU - Nadykto, Alexey B.

AU - Yu, Fangqun

PY - 2011/12/15

Y1 - 2011/12/15

N2 - In the present Letter, large ternary hydrogen-bonded (H2SO 4)n(NH3)m(H2O) k clusters have been studied using the Density Functional Theory (DFT). Binary and ternary (H2SO4)n(NH 3)m(H2O)k clusters have been studied focusing on thermochemical properties, which are relevant directly to atmospheric nucleation rates and controlled by affinities of H 2SO4, NH3 and H2O to the aforementioned pre-nucleation clusters. The composition and size dependencies of the affinities have been studied and structure-properties correlations have been discussed. New thermochemical data for large binary and ternary clusters reported in the present study are ready to be used in the development of quantum-constrained parameterization of ternary nucleation rates.

AB - In the present Letter, large ternary hydrogen-bonded (H2SO 4)n(NH3)m(H2O) k clusters have been studied using the Density Functional Theory (DFT). Binary and ternary (H2SO4)n(NH 3)m(H2O)k clusters have been studied focusing on thermochemical properties, which are relevant directly to atmospheric nucleation rates and controlled by affinities of H 2SO4, NH3 and H2O to the aforementioned pre-nucleation clusters. The composition and size dependencies of the affinities have been studied and structure-properties correlations have been discussed. New thermochemical data for large binary and ternary clusters reported in the present study are ready to be used in the development of quantum-constrained parameterization of ternary nucleation rates.

UR - https://www.scopus.com/pages/publications/82555168233

U2 - 10.1016/j.cplett.2011.10.035

DO - 10.1016/j.cplett.2011.10.035

M3 - Article

SN - 0009-2614

VL - 518

SP - 7

EP - 14

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Large ternary hydrogen-bonded pre-nucleation clusters in the Earth's atmosphere

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