# Quantum chemical study of thermal decomposition mechanism and polymorph predict phase transitions of magnesite

Quantum chemical study of thermal decomposition mechanism and polymorph predict phase transitions... A detailed quantum chemical study was performed by Gaussian 03 at the MP2(full)/6-311++G(d,p) level to explore the thermal decomposition mechanism of magnesite. The four microscopic reaction pathways and the intermediates in the thermal decomposition process are located by energy barriers. The rate constants of the four reaction pathways are evaluated by the conventional transition-state theory (TST) over a temperature range of 298–1,100 K. Comparing with the experimental rate constants, it was found that path A (R(MgCO3) → IM0 → P(MgO + CO2)) is the most favorable pathway. The polymorph predict results indicate that magnesite undergoes directly structural phase transition from the rhombohedral structure ( $$R\bar{3}c$$ R 3 ¯ c ) to the chiral orthorhombic structure (Pna21) during the thermal decomposition process of magnesite. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

# Quantum chemical study of thermal decomposition mechanism and polymorph predict phase transitions of magnesite

Research on Chemical Intermediates, Volume 41 (11) – Jan 14, 2015
12 pages

/lp/springer-journals/quantum-chemical-study-of-thermal-decomposition-mechanism-and-9kCrl1xWft
Publisher
Springer Journals
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
DOI
10.1007/s11164-014-1904-2
Publisher site
See Article on Publisher Site

### Abstract

A detailed quantum chemical study was performed by Gaussian 03 at the MP2(full)/6-311++G(d,p) level to explore the thermal decomposition mechanism of magnesite. The four microscopic reaction pathways and the intermediates in the thermal decomposition process are located by energy barriers. The rate constants of the four reaction pathways are evaluated by the conventional transition-state theory (TST) over a temperature range of 298–1,100 K. Comparing with the experimental rate constants, it was found that path A (R(MgCO3) → IM0 → P(MgO + CO2)) is the most favorable pathway. The polymorph predict results indicate that magnesite undergoes directly structural phase transition from the rhombohedral structure ( $$R\bar{3}c$$ R 3 ¯ c ) to the chiral orthorhombic structure (Pna21) during the thermal decomposition process of magnesite.

### Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jan 14, 2015

## You’re reading a free preview. Subscribe to read the entire article.

### DeepDyve is your personal research library

It’s your single place to instantly
that matters to you.

over 18 million articles from more than
15,000 peer-reviewed journals.

All for just $49/month ### Explore the DeepDyve Library ### Search Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly ### Organize Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place. ### Access Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals. ### Your journals are on DeepDyve Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more. All the latest content is available, no embargo periods. DeepDyve ### Freelancer DeepDyve ### Pro Price FREE$49/month
\$360/year

Save searches from
PubMed

Create folders to

Export folders, citations