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		<doi>10.1007/s00894-019-4113-5</doi>
		<issn>1610-2940</issn>
		<citationkey>EuclidesBarr:2019:ReRaH2</citationkey>
		<title>Reaction rate of H2CO (1A) and (3A) via TST</title>
		<year>2019</year>
		<month>Aug.</month>
		<typeofwork>journal article</typeofwork>
		<secondarytype>PRE PI</secondarytype>
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		<author>Euclides, Henrique de Oliveira,</author>
		<author>Barreto, Patrícia Regina Pereira,</author>
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		<group>CMS-ETES-SESPG-INPE-MCTIC-GOV-BR</group>
		<group>LABAP-COCTE-INPE-MCTIC-GOV-BR</group>
		<affiliation>Instituto Nacional de Pesquisas Espaciais (INPE)</affiliation>
		<affiliation>Instituto Nacional de Pesquisas Espaciais (INPE)</affiliation>
		<electronicmailaddress>henriqueuclides@gmail.com</electronicmailaddress>
		<electronicmailaddress>patricia.barreto@inpe.br</electronicmailaddress>
		<journal>Journal of Molecular Modeling</journal>
		<volume>25</volume>
		<number>8</number>
		<pages>e243</pages>
		<secondarymark>B1_MEDICINA_II B1_MEDICINA_I B1_INTERDISCIPLINAR B1_FARMÁCIA B1_ENGENHARIAS_III B1_ENGENHARIAS_II B2_QUÍMICA B2_MATERIAIS B2_CIÊNCIAS_BIOLÓGICAS_III B2_CIÊNCIAS_BIOLÓGICAS_II B2_CIÊNCIAS_BIOLÓGICAS_I B2_CIÊNCIA_DA_COMPUTAÇÃO B2_BIOTECNOLOGIA B2_ASTRONOMIA_/_FÍSICA</secondarymark>
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		<keywords>Rate constant, Quantum chemistry, H2CO, Formaldehyde.</keywords>
		<abstract>In this work, we present the reaction rate and dissociation of formaldehyde H2CO, where we found three possible pathways for the singlet state (1A), and two for triplet state (3A). The optimized geometries and frequencies were determined at B3LYP/6-311g(2d,d,p) internal to CBS-QB3 methods. The reaction rates are calculated using the APUAMA code, applying the tunneling correction of Wigner, Eckart, and small curvature transmission coefficient (SCT), and the total reaction rate is presented in the Arrhenius form as k(1A)(T)=1.34×10&#8722;4T&#8722;0.60exp(6.57/RT) and k(3A)(T)=1.90×1046T&#8722;35.36exp(&#8722;245.11/RT), for singlet and triplet state, respectively.</abstract>
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		<language>en</language>
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