scholarly journals Cation Dependence of the Electronic States in Molecular Triangular Lattice System β′-X[Pd(dmit)2]2: A First-Principles Study

2013 ◽  
Vol 82 (3) ◽  
pp. 033709 ◽  
Author(s):  
Takao Tsumuraya ◽  
Hitoshi Seo ◽  
Masahisa Tsuchiizu ◽  
Reizo Kato ◽  
Tsuyoshi Miyazaki
Keyword(s):  
Triangular Lattice ◽  
First Principles ◽  
Electronic States ◽  
Lattice System ◽  
First Principles Study

First-principles study of electronic states in Mg2C

2016 ◽  
Author(s):  
D. K. Trivedi ◽  
K. L. Galav ◽  
U. Paliwal ◽  
K. B. Joshi
Keyword(s):  
First Principles ◽  
Electronic States ◽  
First Principles Study

Structures, Electronic States, and Reactions at Interfaces between LiNi0.5Mn1.5O4 Cathode and Ethylene Carbonate Electrolyte: A First-Principles Study

2019 ◽  
Vol 123 (4) ◽  
pp. 2267-2277 ◽  
Author(s):  
Yukihiro Okuno ◽  
Keisuke Ushirogata ◽  
Keitaro Sodeyama ◽  
Ganes Shukri ◽  
Yoshitaka Tateyama
Keyword(s):  
First Principles ◽  
Ethylene Carbonate ◽  
Electronic States ◽  
First Principles Study

First-principles study on electronic states of SrWO4 crystals containing F-type color centers

2009 ◽  
Vol 9 (4) ◽  
pp. 812-815 ◽  
Author(s):  
Min Song ◽  
Qiren Zhang ◽  
Tingyu Liu ◽  
Jigang Yin ◽  
Xiaofeng Guo ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic States ◽  
Color Centers ◽  
First Principles Study

scholarly journals First principles study of the high temperature partition function and heat capacity of the OH − anion

2020 ◽  
Author(s):  
Marcin Buchowiecki
Keyword(s):  
Heat Capacity ◽  
Partition Function ◽  
First Principles ◽  
Classical Method ◽  
Electronic States ◽  
Excited Electronic States ◽  
First Principles Study ◽  
Capacity Data ◽  
Ab Inito ◽  
Func Tion

First principles study of the partition function and heat capacity of OH − anion is conducted at high temperatures (2000K-10,000K). Firstly, with the quantum chemical ab inito methods (RASSCF with CASPT2 correction) were used to cal- culate potential energy curves of the ground and excited electronic states; the energy points were fitted to analytical representation of the curves. Secondly, the statistical thermodynamics calculations with the classical method with the quantum Wigner-Kirkwood correction were performed to obtain partition func- tion and heat capacity. Thermochemical tables and datasets usually give quantities up to 6000K (sometimes even more) and often are not reliable at the highest temperatures, it is shown that in particular electronic excited states could be missing. Parti- tion function is compared with the only available Barklem and Collet dataset. Discrepancies between heat capacity data (given in NIST-JANAF and Burcat databases) are pointed out - the inclusion of excited electronic states is crucial.

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