Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues

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 .

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Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+

The Journal of Chemical Physics ◽

10.1063/1.4729309 ◽

2012 ◽

Vol 136 (23) ◽

pp. 234309 ◽

Cited By ~ 80

Author(s):

Ryan C. Fortenberry ◽

Xinchuan Huang ◽

Joseph S. Francisco ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Field ◽

Vibrational Frequencies ◽

Spectroscopic Constants

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HIGH-ACCURACY QUARTIC FORCE FIELD CALCULATIONS FOR THE SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES OF 11A′l-C3H–: A POSSIBLE LINK TO LINES OBSERVED IN THE HORSEHEAD NEBULA PHOTODISSOCIATION REGION

The Astrophysical Journal ◽

10.1088/0004-637x/772/1/39 ◽

2013 ◽

Vol 772 (1) ◽

pp. 39 ◽

Cited By ~ 54

Author(s):

Ryan C. Fortenberry ◽

Xinchuan Huang ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Field ◽

High Accuracy ◽

Vibrational Frequencies ◽

Spectroscopic Constants ◽

Force Field Calculations ◽

Photodissociation Region

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An ab initio study of the structure, vibrational frequencies and force field for the symmetric form of N2O3

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)90093-4 ◽

1995 ◽

Vol 342 ◽

pp. 103-108 ◽

Cited By ~ 3

Author(s):

T. Vladimiroff

Keyword(s):

Force Field ◽

Ab Initio ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Symmetric Form

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

Main Group Chemistry ◽

10.3233/mgc-170237 ◽

2017 ◽

Vol 16 (3) ◽

pp. 207-216 ◽

Cited By ~ 1

Author(s):

Wei-Xiu Pang ◽

Hong-Ye Wu ◽

Jian-Jun Zhao ◽

Yi Lu ◽

Yun-Bin Sun

Keyword(s):

Force Field ◽

Spectroscopic Constants ◽

Anharmonic Force

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Molecular mechanics. The MM3 force field for hydrocarbons. 2. Vibrational frequencies and thermodynamics

Journal of the American Chemical Society ◽

10.1021/ja00205a002 ◽

1989 ◽

Vol 111 (23) ◽

pp. 8566-8575 ◽

Cited By ~ 451

Author(s):

Jenn Huei Lii ◽

Norman L. Allinger

Keyword(s):

Force Field ◽

Molecular Mechanics ◽

Vibrational Frequencies ◽

Mm3 Force Field

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

10.21203/rs.3.rs-1094711/v1 ◽

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.

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