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Ab Initio Study of the ClO NH2Reaction:  Prediction of the Total Rate Constant and Product Branching Ratios.

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Title: Ab Initio Study of the ClO NH2Reaction:  Prediction of the Total Rate Constant and Product Branching Ratios.
Authors: R. S. Zhu1, M. C. Lin1
Source: Journal of Physical Chemistry A. May2007, Vol. 111 Issue 19, p3977-3983. 7p.
Subjects: Physical & theoretical chemistry, Science, Chemistry, Physical sciences
Abstract: The mechanism for ClO NH2has been investigated by ab initio molecular orbital and transition-state theory calculations. The species involved have been optimized at the B3LYP/6-311G(3df,2p) level and their energies have been refined by single-point calculations with the modified Gaussian-2 method, G2M(CC2). Ten stable isomers have been located and a detailed potential energy diagram is provided. The rate constants and branching ratios for the low-lying energy channel products including HCl HNO, Cl NH2O, and HOCl 3NH (X3-) are calculated. The result shows that formation of HCl HNO is dominant below 1000 K; over 1000 K, Cl NH2O products become dominant. However, the formation of HOCl 3NH (X3-) is unimportant below 1500 K. The pressure-independent individual and total rate constants can be expressed as k1(HCl HNO) 4.7 × 10-8(T-1.08) exp(-129/T), k2(Cl NH2O) 1.7 × 10-9(T-0.62) exp(-24/T), k3(HOCl NH) 4.8 × 10-29(T5.11) exp(-1035/T), and ktotal5.0 × 10-9(T-0.67) exp(-1.2/T), respectively, with units of cm3molecule-1s-1, in the temperature range of 200−2500 K. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Ab Initio Study of the ClO NH2Reaction:  Prediction of the Total Rate Constant and Product Branching Ratios.
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  Data: <searchLink fieldCode="AR" term="%22R%2E+S%2E+Zhu%22">R. S. Zhu</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22M%2E+C%2E+Lin%22">M. C. Lin</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. May2007, Vol. 111 Issue 19, p3977-3983. 7p.
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  Data: The mechanism for ClO NH2has been investigated by ab initio molecular orbital and transition-state theory calculations. The species involved have been optimized at the B3LYP/6-311G(3df,2p) level and their energies have been refined by single-point calculations with the modified Gaussian-2 method, G2M(CC2). Ten stable isomers have been located and a detailed potential energy diagram is provided. The rate constants and branching ratios for the low-lying energy channel products including HCl HNO, Cl NH2O, and HOCl 3NH (X3-) are calculated. The result shows that formation of HCl HNO is dominant below 1000 K; over 1000 K, Cl NH2O products become dominant. However, the formation of HOCl 3NH (X3-) is unimportant below 1500 K. The pressure-independent individual and total rate constants can be expressed as k1(HCl HNO) 4.7 × 10-8(T-1.08) exp(-129/T), k2(Cl NH2O) 1.7 × 10-9(T-0.62) exp(-24/T), k3(HOCl NH) 4.8 × 10-29(T5.11) exp(-1035/T), and ktotal5.0 × 10-9(T-0.67) exp(-1.2/T), respectively, with units of cm3molecule-1s-1, in the temperature range of 200−2500 K. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1021/jp067178d
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        Text: English
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      – TitleFull: Ab Initio Study of the ClO NH2Reaction:  Prediction of the Total Rate Constant and Product Branching Ratios.
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