Rovibrational spectroscopic constants and anharmonic force fields of CH3AsH2 and CH2AsH3: an study

2021 ◽  
pp. 138917
Author(s):  
Shanshan Ma ◽  
Meishan Wang ◽  
Yanli Liu ◽  
Chuanlu Yang ◽  
Lihan Chi ◽  
...  
Keyword(s):  
Force Fields ◽  
Spectroscopic Constants ◽  
Anharmonic Force

Spectroscopic constants and anharmonic force fields of F2SO: An ab inito study

2019 ◽  
Vol 736 ◽  
pp. 136814 ◽  
Author(s):  
Lihan Chi ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Xin Li ◽  
Xiaoguang Ma
Keyword(s):  
Force Fields ◽  
Spectroscopic Constants ◽  
Ab Inito ◽  
Anharmonic Force

Anharmonic force fields and spectroscopic constants of H2AsO: An ab initio study

2019 ◽  
Vol 18 (2) ◽  
pp. 123-137 ◽  
Author(s):  
Qiushuang Xu ◽  
Meishan Wang ◽  
Gaoshang Li ◽  
Yanliang Zhao ◽  
Chuanlu Yang
Keyword(s):  
Ab Initio ◽  
Force Fields ◽  
Spectroscopic Constants ◽  
Ab Initio Study ◽  
Anharmonic Force

DFT anharmonic force field, and spectroscopic constants for phosphaethene, CH2PH

2017 ◽  
Vol 16 (3) ◽  
pp. 207-216 ◽  
Author(s):  
Wei-Xiu Pang ◽  
Hong-Ye Wu ◽  
Jian-Jun Zhao ◽  
Yi Lu ◽  
Yun-Bin Sun
Keyword(s):  
Force Field ◽  
Spectroscopic Constants ◽  
Anharmonic Force

scholarly journals Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study

2021 ◽  
Author(s):  
Weixiu Pang ◽  
Xiaomin Song ◽  
Yunbin Sun ◽  
Meishan Wang
Keyword(s):  
Force Field ◽  
Dipole Moments ◽  
Molecular Structures ◽  
Basis Sets ◽  
Astronomical Observation ◽  
Spectroscopic Constants ◽  
Fundamental Frequencies ◽  
Correlation Consistent ◽  
Consistent Basis ◽  
Anharmonic Force

Abstract The potential astronomical interest dithioformic acid (trans-HC(=S)SH) exists five isomers and has received considerable attention of astronomical observation in recent years. The different positions of H atoms of five isomers lead to diverse point groups, dipole moments, and spectroscopic constants. The anharmonic force field and spectroscopic constants of them are calculated using CCSD(T) and B3LYP employing correlation consistent basis sets. Molecular structures, dipole moments, rotational constants, and fundamental frequencies of trans-HC(=S)SH are compared with the available experimental data. The B3LYP/Gen=5 and CCSD(T)/Gen=Q results can reproduce them well. Molecular structures, dipole moments, relative energies, spectroscopic constants of cis-HC(=S)SH and dithiohydroxy carbene (DTHC) are also calculated. The new data obtained in this study are expected to guide the future high resolution experimental work and to assist astronomical search for CH2S2.

General derivative relations for anharmonic force fields

1996 ◽  
Vol 89 (5) ◽  
pp. 1213-1221 ◽  
Author(s):  
WESLEY D. ALLEN ◽  
ATTILA G. CSÁSZÁR ◽  
VIKTOR SZALAY ◽  
IAN M. MILLS
Keyword(s):  
Force Fields ◽  
Anharmonic Force
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