The Ã1A″(S1) excited electronic states of HCN and DCN: Isotopic evidence that unifies experiment and theory

1984 ◽  
Vol 62 (12) ◽  
pp. 1763-1774 ◽  
Author(s):  
G. A. Bickel ◽  
K. K. Innes
Keyword(s):  
High Resolution ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Electronic Transition ◽  
Vacuum Ultraviolet ◽  
Electronic States ◽  
Excited Electronic States ◽  
Isotopic Shifts ◽  
Ab Initio Theory ◽  
First Time

High-resolution vacuum ultraviolet absorption spectra of D13CN and DC15N are photographed, especially for comparison with the so-called β–X system, observed previously for DCN but not for HCN. Isotopic shifts establish the absolute vibrational numbering for this system, yielding its assignment to the [Formula: see text] transition. The measured bands between 53 100 and 65 200 cm−1 are thereby accommodated by a single electronic transition as predicted by ab initio theory. Constants of all three Ã-state vibrations of HCN and each DCN are determined for the first time.

scholarly journals Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

2014 ◽  
Vol 141 (10) ◽  
pp. 104311 ◽  
Author(s):  
M. A. Śmiałek ◽  
M. Łabuda ◽  
J. Guthmuller ◽  
M.-J. Hubin-Franskin ◽  
J. Delwiche ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Vacuum Ultraviolet ◽  
Electronic States ◽  
Ethyl Formate

scholarly journals Excited electronic states of thiophene: high resolution photoabsorption Fourier transform spectroscopy and ab initio calculations

2014 ◽  
Vol 16 (39) ◽  
pp. 21629-21644 ◽  
Author(s):  
D. M. P. Holland ◽  
A. B. Trofimov ◽  
E. A. Seddon ◽  
E. V. Gromov ◽  
T. Korona ◽  
...  
Keyword(s):  
Fourier Transform ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic States ◽  
Fourier Transform Spectroscopy ◽  
Excited Electronic States

Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations

2015 ◽  
Vol 119 (32) ◽  
pp. 8647-8656 ◽  
Author(s):  
M. A. Śmiałek ◽  
M. Łabuda ◽  
J. Guthmuller ◽  
S. V. Hoffmann ◽  
N. C. Jones ◽  
...  
Keyword(s):  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Vacuum Ultraviolet ◽  
Electronic States

Ab initio potential-energy curves for excited electronic states of the molecular ion AsCl+

1997 ◽  
Vol 264 (1-2) ◽  
pp. 134-138
Author(s):  
Gap-Sue Kim ◽  
David M. Hirst
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic States ◽  
Potential Energy Curves ◽  
Excited Electronic States ◽  
Molecular Ion

scholarly journals Ab Initio Study of Ground-state CS Photodissociation via Highly Excited Electronic States

2019 ◽  
Vol 882 (2) ◽  
pp. 86 ◽  
Author(s):  
Zhongxing Xu ◽  
Nan Luo ◽  
S. R. Federman ◽  
William M. Jackson ◽  
Cheuk-Yiu Ng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Electronic States ◽  
Ab Initio Study ◽  
Excited Electronic States
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