An abinitio study of the A2A′—X2A″ vibronic transition in the free radical HNF

1983 ◽  
Vol 61 (11) ◽  
pp. 2500-2505 ◽  
Author(s):  
Miljenko Perić ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Free Radical ◽  
Potential Energy ◽  
Small Molecules ◽  
Large Angle ◽  
Vibrational Analysis ◽  
Electronic States ◽  
Measured Data ◽  
Vibronic Transition ◽  
Bending Modes ◽  
Linear Geometry

Potential energy curves for the two lowest electronic states X2A″ and A2A′(2Π in linear geometry) of HNF are calculated employing configuration interaction. A vibrational analysis of the A2A′—X2A″ transition is undertaken; stretching and bending modes are treated separately but vibronic coupling and large-angle bending is taken into consideration explicitly. The various vibronic levels including their K-type structure are compared with measured data wherever available and the results indicate that the prediction of vibronic spectra in small molecules on the basis of purely abinitio data is now within reach.

Abinitio SCF and MRD-CI description of the A2A′ – X2A″ transition of the as yet unknown HNCl molecule

1985 ◽  
Vol 63 (11) ◽  
pp. 3264-3268 ◽  
Author(s):  
Britta L. Schürmann ◽  
Robert J. Buenker
Keyword(s):  
Ground State ◽  
Mode Coupling ◽  
Vibrational Analysis ◽  
Electronic States ◽  
Oscillator Strengths ◽  
Fundamental Frequencies ◽  
Condon Factors ◽  
Franck Condon ◽  
Linear Geometry ◽  
Made In

Abinitio potential curves of the X2A″ ground state and the first excited A2A′ state (2Π in linear geometry) of HNCl are calculated employing multi-reference single- and double-excitation configuration interaction in order to aid in the search for this system experimentally. A vibrational analysis (frequencies and Franck–Condon factors) of the A2A′ – X2A″ transition is undertaken by neglecting coupling between the various modes. Diagonal and off-diagonal force constants together with the fundamental frequencies have been calculated by including mode coupling for both electronic states, and oscillator strengths and radiative lifetimes are also obtained. Comparison with theoretical and experimental results for other isovalent systems is also made in order to establish trends in this group of HAB systems.

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

MRD-CI calculations on the potential energy curves of the ground and excited electronic states of the noble-gas hydrides, HeH, NeH and ArH

1984 ◽  
Vol 17 (8) ◽  
pp. 1453-1462 ◽  
Author(s):  
G Theodorakopoulos ◽  
S C Farantos ◽  
R J Buenker ◽  
S D Peyerimhoff
Keyword(s):  
Potential Energy ◽  
Noble Gas ◽  
Electronic States ◽  
Potential Energy Curves ◽  
Excited Electronic States ◽  
Ci Calculations

Nonadiabatic wave packet dynamics on the coupled / electronic states of NO2 based on new ab initio potential energy surfaces

2000 ◽  
Vol 259 (2-3) ◽  
pp. 211-226 ◽  
Author(s):  
S. Mahapatra ◽  
H. Köppel ◽  
L.S. Cederbaum ◽  
P. Stampfuß ◽  
W. Wenzel
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Wave Packet Dynamics ◽  
Energy Surfaces

ChemInform Abstract: Spectroscopic Constants and Potential Energy Curves for 16 Electronic States of AsH

ChemInform ◽  
1990 ◽  
Vol 21 (9) ◽  
Author(s):  
K. BALASUBRAMANIAN ◽  
V. NANNEGARI
Keyword(s):  
Potential Energy ◽  
Electronic States ◽  
Potential Energy Curves ◽  
Spectroscopic Constants
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