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Quantum mechanical and RRKM studies of the reactions CH 3+ClO→CH 3O+Cl and CH 3O+Cl→HCHO+HCl

Autor: Drougas, E., Papayannis, D.K., Kosmas, A.M.

Publikováno v: In Chemical Physics 2002 276(1):15-23

Ab initio study of the structure of aniline in the S-1 and S-2 pi pi states

Autor: Drougas, E., Philis, J. G., Kosmas, A. M.

Ab initio calculations at the CIS level of theory combined with several basis sets were performed to elucidate the geometry of the two lowest pi pi* singlet states of aniline. A global picture emerges from this study. The 6-31 + + G* basis set was th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_____10561::21356e16787fe60750979657f1dec9aa
http://olympias.lib.uoi.gr/jspui/handle/123456789/16730

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Computational studies of the HIO3 isomers and the IO+HO2 reaction pathways

Autor: Drougas, E., Kosmas, Agnie M.

The geometries, harmonic vibrational frequencies, relative energetics, and enthalpies of formation of (HIO3) isomers have been examined using quantum mechanical methods. At all levels of theory employed, MP2, B3LYP, and CCSD(T), the lowest energy str

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http://olympias.lib.uoi.gr/jspui/handle/123456789/10161

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Τheoretical structural and stability studies of XClO2 and XBrO2 molecules (X=H, HO, CH3, CH3O, Cl, Br, I)

Autor: Kosmas, A. M., Drougas, E., Papayannis, D. K.

Quantum mechanical calculations are carried out to investigate the structural, harmonic frequency and relative stability trends for a number of XClO(2)and XBrO(2)oxides (X=H, CH3, HO, CH3O, Cl, Br, I) of significant interest in stratospheric halogen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::01333dac91bc000fe29ca007fb5b4b96
http://olympias.lib.uoi.gr/jspui/handle/123456789/7965

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Theoretical study of the thermal decomposition and isomerization of the Ξ±-bromoethoxy radicals

Autor: Drougas, E., Kosmas, Agnie M.

A theoretical study of the thermal decomposition and isomerization channels of Ξ±-bromoethoxy radicals is reported. Geometry optimizations were carried out at the MP2(full)/6-311G(d,p) level of theory and energetics were calculated using G2MP2 theo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_____10561::590b6434188c53239a5c995bab8e70d6
http://olympias.lib.uoi.gr/jspui/handle/123456789/9730

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Ab Initio and RRKM studies of decomposition and interconvesrion pathways of ClCH2OH and CH3OCl isomeric species

Autor: Drougas, E., Kosmas, Agnie M., Schnell, M., Muhlhauser, M., Peyerimhoff, S. D.

The photofragmentation and photointerconversion pathways of the CH3OCl and ClCH2OH species are studied using quantum mechanical and RRKM theories. Ten possible channels are investigated in total and the relative importance of the various pathways in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_____10561::dac1509eecf381fd1d57bae3936a2622
http://olympias.lib.uoi.gr/jspui/handle/123456789/8399

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Quantum mechanical and kinetic studies of the reaction of methyl radicals with chlorine molecules

Autor: Drougas, E., Papayannis, D. K., Kosmas, A. M.

Quantum mechanical electronic structure calculations were carried out to determine equilibrium geometries, energetics, and normal-mode frequencies for stationary points along the minimum energy reaction path for the reaction of methyl radicals with c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_____10561::831c002b1bb6ed11c1d2e678464577d4
http://olympias.lib.uoi.gr/jspui/handle/123456789/14399

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Quantum mechanical and RRKM studies of the reactions CH3+ClO -> CH3O+Cl and CH3O+Cl -> HCHO+HCl

Autor: Drougas, E., Papayannis, D. K., Kosmas, A. M.

Bimolecular rate coefficients based on variational RRKM theory are calculated for the reaction of methyl radicals with chlorine monoxide and the reaction of methoxy radicals with chlorine atoms. The reaction pathways, established by ab initio calcula

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_____10561::2fdea6d7243379d70fccf7a50c10f51f
http://olympias.lib.uoi.gr/jspui/handle/123456789/14401

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Dynamics of the OH+Cl-2 -> HOCl+Cl reaction: Ab initio investigation and quasiclassical trajectory calculations of reaction selectivity

Autor: Melissas, V. S., Drougas, E., Bakalbassis, E. G., Kosmas, A. M.

The selectivity of reactant rotational and vibrational energy upon reactive cross sections for the reaction OH + Cl-2 --> HOCl + Cl is investigated in detail by performing quasiclassical trajectory (QCT) calculations on a six-dimensional, analyticall

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_____10561::b2be228a0f1a06ff71af5ab5ad75d9dd
http://olympias.lib.uoi.gr/jspui/handle/123456789/10459

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Quasiclassical trajectory calculations of the diatom-diatom reaction OH+Cl2->HOCl+Cl using two model potential energy surfaces

Autor: Kosmas, A.M., Drougas, E.

Quasiclassical dynamical calculations for the four-atom reaction HO+Cl2->HOCl+Cl were carried out on two different potential energy surfaces. Reactive cross-sections and rate coefficients were calculated for a series of initial relative kinetic energ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_____10561::f929395c071c849e4b7f1e770cba396b
http://olympias.lib.uoi.gr/jspui/handle/123456789/9013

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