Thermochemical Properties of Halides and Halohydrides of Silicon and Carbon | Zendy

Pitsiri Sukkaew | Zendy; Lars Ojamäe | Zendy; Olof Kordina | Zendy; Erik Janzén | Zendy; Örjan Danielsson | Zendy

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Thermochemical Properties of Halides and Halohydrides of Silicon and Carbon

Author(s) -

Pitsiri Sukkaew,

Lars Ojamäe,

Olof Kordina,

Erik Janzén,

Örjan Danielsson

Publication year - 2015

Publication title -

ecs journal of solid state science and technology

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.488

H-Index - 51

eISSN - 2162-8777

pISSN - 2162-8769

DOI - 10.1149/2.0081602jss

Subject(s) - standard enthalpy of formation , diatomic molecule , materials science , thermodynamics , excited state , halide , atomic physics , chemistry , molecule , physics , quantum mechanics , inorganic chemistry

Atomization energies, enthalpies of formation, entropies as well as heat capacities of the SiHnXm and CHnXm systems, with X being F, Cl and Br, have been studied using quantum chemical calculations. The Gaussian-4 theory (G4) and Weizman-1 theory as modified by Barnes et al. 2009 (W1RO) have been applied in the calculations of the electronic, zero point and thermal energies. The effects of low-lying electronically excited states due to spin orbit coupling were included for all atoms and diatomic species by mean of the electronic partition functions derived from the experimental or computational energy splittings. The atomization energies, enthalpies of formation, entropies and heat capacities derived from both methods were observed to be reliable. The thermochemical properties in the temperature range of 298-2500 K are provided in the form of 7-coefficient NASA polynomials. (C) The Author(s) 2015. Published by ECS. All rights reserved.

Funding Agencies|Swedish Foundation for Strategic Research

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