Anharmonic fundamental vibrational frequencies and spectroscopic constants of the potential HSO2 radical astromolecule

2021 ◽  
Vol 155 (11) ◽  
pp. 114301
Author(s):  
Ryan C. Fortenberry ◽  
Joseph S. Francisco
Keyword(s):  
Vibrational Frequencies ◽  
Spectroscopic Constants

scholarly journals Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T)

2020 ◽  
Vol 239 ◽  
pp. 118540 ◽  
Author(s):  
João B.L. Martins ◽  
Rabeshe P. Quintino ◽  
José R. dos S. Politi ◽  
Daniel Sethio ◽  
Ricardo Gargano ◽  
...  
Keyword(s):  
Hydrogen Sulfide ◽  
Computational Analysis ◽  
Vibrational Frequencies ◽  
Spectroscopic Constants

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 .

Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS+, HSCO+, and Isotopologues via Quartic Force Fields

2012 ◽  
Vol 116 (38) ◽  
pp. 9582-9590 ◽  
Author(s):  
Ryan C. Fortenberry ◽  
Xinchuan Huang ◽  
Joseph S. Francisco ◽  
T. Daniel Crawford ◽  
Timothy J. Lee
Keyword(s):  
Force Fields ◽  
Vibrational Frequencies ◽  
Spectroscopic Constants

ROVIBRATIONAL SPECTROSCOPIC CONSTANTS AND FUNDAMENTAL VIBRATIONAL FREQUENCIES FOR ISOTOPOLOGUES OF CYCLIC AND BENT SINGLET HC2N ISOMERS

2013 ◽  
Vol 778 (2) ◽  
pp. 160 ◽  
Author(s):  
Natalia Inostroza ◽  
Ryan C. Fortenberry ◽  
Xinchuan Huang ◽  
Timothy J. Lee
Keyword(s):  
Vibrational Frequencies ◽  
Spectroscopic Constants

Vibrational frequencies and spectroscopic constants of three, stable noble gas molecules: NeCCH+, ArCCH+, and ArCN+

2017 ◽  
Vol 19 (7) ◽  
pp. 5230-5238 ◽  
Author(s):  
Carlie M. Novak ◽  
Ryan C. Fortenberry
Keyword(s):  
Quantum Chemical ◽  
Spectroscopic Analysis ◽  
Noble Gas ◽  
Vibrational Frequencies ◽  
Spectroscopic Constants ◽  
Gas Molecules

The search for possible, natural, noble gas molecules has led to quantum chemical, spectroscopic analysis of NeCCH+, ArCCH+, and ArCN+.

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

2012 ◽  
Vol 136 (23) ◽  
pp. 234309 ◽  
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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