Comparison of an ab initio calculation of the CO-Ar P(2) line shape with high-resolution measurements

2002 ◽  
Author(s):  
R. Wehr
Keyword(s):  
High Resolution ◽  
Ab Initio ◽  
Line Shape ◽  
Ab Initio Calculation

The high-resolution spectrum of the Ar–CH4 complex in the m region: measurement and ab initio calculation

2003 ◽  
Vol 222 (1) ◽  
pp. 109-120 ◽  
Author(s):  
M Wangler ◽  
D.A Roth ◽  
I Pak ◽  
G Winnewisser ◽  
P.E.S Wormer ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
High Resolution Spectrum

Bound States of HeHCN: Ab Initio Calculation and High-Resolution Spectroscopy

1995 ◽  
Vol 99 (9) ◽  
pp. 2646-2655 ◽  
Author(s):  
Stephen Drucker ◽  
Fu-Ming Tao ◽  
William Klemperer
Keyword(s):  
High Resolution ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Bound States ◽  
High Resolution Spectroscopy

High Resolution FTIR Study of the ν8 Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF2NH

1992 ◽  
Vol 47 (3) ◽  
pp. 475-479 ◽  
Author(s):  
Hans Bürger ◽  
Ralf Kuna ◽  
Gottfried Pawelke ◽  
Silvia Sommer ◽  
Walter Thiel
Keyword(s):  
Experimental Data ◽  
High Resolution ◽  
Force Field ◽  
Ab Initio ◽  
Fourth Order ◽  
Ab Initio Calculation ◽  
Vibration Rotation ◽  
Theoretical Results ◽  
Anharmonic Force ◽  
Anharmonicity Constants

Abstract The ν8 band of CF2NH near 830 cm-1 has been measured with a resolution of 0.003 cm-1 and rotationally analyzed. The band is unperturbed, and its rovibrational parameters are given up to fourth order. Theoretical harmonic and anharmonic force constants have been calculated at the 6-31 G **SCF level, and all vibration-rotation interaction constants αi and anharmonicity constants xij are predicted. The theoretical results are compared with the available experimental data

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation
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