scholarly journals High Accuracy ab Initio Calculations of Rotational–Vibrational Levels of the HCN/HNC System

2018 ◽  
Vol 122 (5) ◽  
pp. 1326-1343 ◽  
Author(s):  
Vladimir Yu. Makhnev ◽  
Aleksandra A. Kyuberis ◽  
Nikolai F. Zobov ◽  
Lorenzo Lodi ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
High Accuracy ◽  
Vibrational Levels

High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene

2009 ◽  
Vol 5 (9) ◽  
pp. 2313-2321 ◽  
Author(s):  
Róbert Izsák ◽  
Milán Szőri ◽  
Peter J. Knowles ◽  
Béla Viskolcz
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
High Accuracy

The Absorption Spectrum of D2 from 1100 to 840 Å

1974 ◽  
Vol 52 (12) ◽  
pp. 1110-1136 ◽  
Author(s):  
I. Dabrowski ◽  
G. Herzberg
Keyword(s):  
Absorption Spectrum ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Detailed Comparison ◽  
Electronic Energy ◽  
Dissociation Limit ◽  
Convergence Error ◽  
Vibrational Levels ◽  
Vibrational Constants

The absorption spectrum of D2 has been studied in absorption at high resolution (0.254 Å/mm) in the region 1100 to 840 Å. The three band systems B1Σu+ ← X1Σg+ (Lyman bands), B′ 1Σu+ ← X1Σg+ and C1Πu ← X1Σg (Werner bands) have been measured right up to the dissociation limit. New improved values of the rotational and vibrational constants in the three upper states have been derived. By comparing the electronic energy differences Tc thus obtained with the corresponding values for H2 fairly precise values for the electronic isotope shifts for the B–X and C–X systems have been determined (+ 2.8 and −7.4 cm−1 respectively). In this connection two gaps in the knowledge of the absorption spectrum of H2 have been filled: the Lyman bands with ν′ = 5–16 and the Werner bands with ν′ = 0–4 (see Appendix). A detailed comparison is made of the observed vibrational levels and the observed Bν values of D2 with those derived from ab initio calculations based on the Kotos and Wolniewicz' potential functions. From the observed electronic isotope shift the adiabatic corrections can be estimated near the minimum. For the B state these estimates agree very well with the ab initio calculations. The remaining differences between observation and theory are partly due to lack of convergence of the Born–Oppenheimer calculation, partly to the neglect of nonadiabatic corrections. The convergence error near minimum is estimated to be 5.1 cm−1 for the B state and 1.2 cm−1 for the C state.

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
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