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.

AB INITIO STUDY OF SPECTROSCOPIC CONSTANTS AND ANHARMONIC FORCE FIELD OF AsH2 RADICAL

2011 ◽  
Vol 10 (06) ◽  
pp. 849-860 ◽  
Author(s):  
YURONG GUO ◽  
MEISHAN WANG ◽  
CHUANLU YANG ◽  
YUTING SUN ◽  
ZILIANG ZHU
Keyword(s):  
Force Field ◽  
Experimental Studies ◽  
Dft Method ◽  
Equilibrium Structure ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Rotational Constants ◽  
Anharmonic Force

The equilibrium structure, spectroscopic constants and anharmonic force field of AsH2 have been investigated at B3LYP, B3PW91 and MP2 methods employing the basis sets of cc-pVNZ and aug-cc-pVNZ (N ∈ { T , Q }), respectively. The computed geometries, rotational constants, part of vibrational frequencies, quartic and sextic centrifugal distortion constants are compared with the available experimental data or theoretical results. The other vibrational frequencies, equilibrium rotational constants, anharmonic constants, vibration–rotation interaction constants, cubic and quartic force constants of AsH2 are also predicted for the first time. Furthermore, the calculated results show that the DFT method is superior to MP2 at the calculations of geometries, spectroscopic constants and force constants. The B3PW91/aug-cc-pVQZ results are more reliable. Our predictions can provide useful data for the experimental studies of the corresponding spectroscopic constants of AsH2 .

Ab initio study of spectroscopic constants and anharmonic force field of FCO2 radical

2010 ◽  
Vol 951 (1-3) ◽  
pp. 77-81 ◽  
Author(s):  
Yuting Sun ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Yurong Guo
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Spectroscopic Constants ◽  
Ab Initio Study ◽  
Anharmonic Force

Ab initio study of spectroscopic constants and anharmonic force field of Ge74Cl2

2007 ◽  
Vol 126 (19) ◽  
pp. 194301 ◽  
Author(s):  
Weixiu Pang ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Yongfeng Zhang
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Spectroscopic Constants ◽  
Ab Initio Study ◽  
Anharmonic Force

Theoretical study of spectroscopic constants and anharmonic force field of SiF2

2015 ◽  
Vol 21 (5) ◽  
Author(s):  
Jing Li ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Meizhong Ma ◽  
Dianmin Tong
Keyword(s):  
Force Field ◽  
Theoretical Study ◽  
Spectroscopic Constants ◽  
Anharmonic Force

The spectroscopic constants and anharmonic force field of AgSH: An ab initio study

2016 ◽  
Vol 164 ◽  
pp. 89-92 ◽  
Author(s):  
Yanliang Zhao ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Xiaoguang Ma ◽  
Ziliang Zhu
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Spectroscopic Constants ◽  
Ab Initio Study ◽  
Anharmonic Force
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