AbinitioMO calculation of the anharmonic force field of methyl fluoride and methyl chloride

1984 ◽  
Vol 81 (4) ◽  
pp. 1951-1959 ◽  
Author(s):  
Shigeo Kondo ◽  
Yoshinori Koga ◽  
Taisuke Nakanaga
Keyword(s):  
Force Field ◽  
Methyl Chloride ◽  
Methyl Fluoride ◽  
Anharmonic Force

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Empirical anharmonic force field and equilibrium structure of hypochlorous acid, HOCl

1996 ◽  
Vol 259 (5-6) ◽  
pp. 614-618 ◽  
Author(s):  
R.M. Escribano ◽  
G. Di Lonardo ◽  
L. Fusina
Keyword(s):  
Force Field ◽  
Hypochlorous Acid ◽  
Equilibrium Structure ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document