Structure, Stability, Thermodynamic Properties, and Infrared Spectra of the Protonated Water Octamer H+(H2O)8

2008 ◽  
Vol 112 (41) ◽  
pp. 10120-10124 ◽  
Author(s):  
S. Karthikeyan ◽  
Mina Park ◽  
Ilgyou Shin ◽  
Kwang S. Kim
Keyword(s):  
Thermodynamic Properties ◽  
Infrared Spectra ◽  
Structure Stability

FIRST-PRINCIPLES CALCULATIONS OF STRUCTURE, STABILITY AND THERMODYNAMIC PROPERTIES OF fcc-6LiT UNDER HIGH TEMPERATURES AND PRESSURES

2011 ◽  
Vol 25 (05) ◽  
pp. 333-344 ◽  
Author(s):  
CHENGHUA HU ◽  
FENG WANG ◽  
CHUANHUI XIA ◽  
ZHOU ZHENG ◽  
WEIYI REN
Keyword(s):  
Heat Capacity ◽  
Melting Point ◽  
Thermodynamic Properties ◽  
Debye Temperature ◽  
High Temperatures ◽  
First Principles ◽  
Critical Pressure ◽  
Structure Stability ◽  
First Principles Calculations ◽  
Different Temperatures

We perform first-principles calculations for fcc-6 LiT in order to study its structure, stability and thermodynamic properties under high temperatures and pressures. We find that melting point of 6 LiT (0 GPa) is about 680 K, and rise with the pressures. Reverse equivalent pressure P r and critical pressure P c of different temperatures are predicted from [Formula: see text] or [Formula: see text], and they are found to increase with temperature. 6 LiT should be stable under the condition of P < 80 GPa and T < 680 K . We also find that pressure and temperature will cause different effect of shear on the {100} and {110} planes. Heat capacity of different pressures increase with temperature and closes to the Dulong–Petit limit at higher temperatures. Debye temperature decreases with temperature, and increases with pressure.

scholarly journals INFRARED SPECTRA AND THERMODYNAMIC PROPERTIES OF CO2/METHANOL ICES

2008 ◽  
Vol 690 (1) ◽  
pp. 486-495 ◽  
Author(s):  
Belén Maté ◽  
Óscar Gálvez ◽  
Víctor J. Herrero ◽  
Rafael Escribano
Keyword(s):  
Thermodynamic Properties ◽  
Infrared Spectra

Substituted Methanes. IX. Raman and Infrared Spectra, Assignments, Potential Constants, and Calculated Thermodynamic Properties for CHClBr2and CDClBr2

1952 ◽  
Vol 20 (12) ◽  
pp. 1949-1954 ◽  
Author(s):  
Donald A. Pontarelli ◽  
Arnold G. Meister ◽  
Forrest F. Cleveland ◽  
Fred L. Voelz ◽  
Richard B. Bernstein ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Infrared Spectra

Spectroscopy of Gaseous Carbonyls. I. Infrared Spectra and Thermodynamic Properties of Chromium and Molybdenum Hexacarbonyls

1955 ◽  
Vol 23 (12) ◽  
pp. 2422-2427 ◽  
Author(s):  
N. J. Hawkins ◽  
H. C. Mattraw ◽  
W. W. Sabol ◽  
D. R. Carpenter
Keyword(s):  
Thermodynamic Properties ◽  
Infrared Spectra
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