scholarly journals 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

2013 ◽  
Vol 772 (1) ◽  
pp. 39 ◽  
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

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 .

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

On vibrational force field calculations

1991 ◽  
Vol 69 (11) ◽  
pp. 1672-1678 ◽  
Author(s):  
W. F. Murphy
Keyword(s):  
Force Field ◽  
Key Words ◽  
Force Fields ◽  
Vibrational Frequencies ◽  
Direct Access ◽  
Force Field Calculations ◽  
Harmonic Force ◽  
Normal Coordinate ◽  
Current Generation

A series of computer routines for performing normal coordinate calculations of harmonic vibrational frequencies is described. These are designed for operation on current-generation computers having direct-access storage. Example results are given for the chain isomer of disulfur difluoride. Key words: vibrational force field calculations, normal coordinate calculations, harmonic force fields.

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