R−K−R−V potential energy curve, Franck— Condon factors andr-centroids forE 1 Σ +-X 1 Σ + system of SiS molecule

1975 ◽  
Vol 39 (3) ◽  
pp. 145-148
Author(s):  
P. H. Katti ◽  
V. M. Korwar
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Condon Factors ◽  
Franck Condon

The Potential Energy Curve for the B3∑−u State of Oxygen and Accurate Franck-Condon Factors for the Schumann-Runge Bands

1994 ◽  
Vol 163 (1) ◽  
pp. 9-18 ◽  
Author(s):  
A.S.C. Cheung ◽  
D.K.W. Mok ◽  
Y. Sun ◽  
D.E. Freeman
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Condon Factors ◽  
Franck Condon

The D–X system of the CuI molecule

1992 ◽  
Vol 70 (9) ◽  
pp. 764-771 ◽  
Author(s):  
G. P. Mishra ◽  
V. B. Singh ◽  
S. B. Rai
Keyword(s):  
Fine Structure ◽  
Potential Energy ◽  
Potential Energy Curve ◽  
Weighted Least Squares ◽  
Energy Curve ◽  
Molecular Constants ◽  
Least Squares Fit ◽  
Condon Factors ◽  
Franck Condon ◽  
Π State

The fine structure of the D–X system of the CuI molecule has been reinvestigated following a doubtful and incomplete analysis of this system by Nair and Upadhya. The rotational structure was photographed in emission in the second order of a 10.6 m grating spectrograph with 0.33 Å/mm dispersion. Though the transition of the system was found to be the same as suggested by Nair and Upadhya, the molecular constants are considerably modified. The various molecular constants (cm−1) determined for the D1π state by using a weighted least-squares-fit computer program are as follows: Bc, 0.067 040(4); αc, 0.000 420(4); Dc, 0.250 × 10−7(3); q, −0.000 272(1); rc, 2.445 02(6) Å (1 Å = 10−10 m). The potential energy curve for the D1π state and Franck–Condon factors and r-centroids for the D–X system have also been reported.

Vibrational Transition Probabilities and Dissociation Energy of the PF Molecule

1993 ◽  
Vol 58 (4) ◽  
pp. 748-753 ◽  
Author(s):  
Narayanan Rajamanickam ◽  
Manuel Fernandez Gomez ◽  
Juan Jesus Lopez Gonzalez
Keyword(s):  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Transition Probabilities ◽  
Energy Curve ◽  
Vibrational Transition ◽  
Condon Factors ◽  
Franck Condon ◽  
Suitable Potential ◽  
Electronic Ground

The Franck-Condon factors (vibrational transition probabilities) and r-centroids have been evaluated by a more reliable numerical interogation procedure for the bands of b1Σ+ - X3Σ- system of the PF molecule, using a suitable potential. The dissociation energy, De = 318 kJ mol-1 for the electronic ground state of this molecule has been estimated by fitting the electronegativity function to the experimental potential energy curve.

Accurate Potential Energy Curve for B2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum

2012 ◽  
Vol 116 (7) ◽  
pp. 1717-1729 ◽  
Author(s):  
Laimutis Bytautas ◽  
Nikita Matsunaga ◽  
Gustavo E. Scuseria ◽  
Klaus Ruedenberg
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Curve ◽  
Vibration Spectrum ◽  
Energy Curve

The theoretical determination of the B 1Πu potential energy curve for Li2

1977 ◽  
Vol 66 (3) ◽  
pp. 1135-1140 ◽  
Author(s):  
Luis R. Kahn ◽  
Thom H. Dunning ◽  
Nicholas W. Winter ◽  
William A. Goddard
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Theoretical Determination

THEORETICAL TRANSITION PROBABILITIES FOR THE $\tilde{A}^{2}A_{1} -\tilde{X}^{2}B_{1}$ SYSTEM OF H2O+ AND D2O+ AND RELATED FRANCK–CONDON FACTORS BASED ON GLOBAL POTENTIAL ENERGY SURFACES

2005 ◽  
Vol 04 (01) ◽  
pp. 225-245 ◽  
Author(s):  
IKUO TOKUE ◽  
KATSUYOSHI YAMASAKI ◽  
SATOSHI MINAMINO ◽  
SHINKOH NANBU
Keyword(s):  
Potential Energy ◽  
Photoelectron Spectroscopy ◽  
Potential Energy Surfaces ◽  
Least Squares Method ◽  
Transition Probabilities ◽  
Three Dimensional ◽  
Equilibrium Geometry ◽  
Condon Factors ◽  
Energy Surfaces ◽  
Franck Condon

To elucidate the ionization dynamics, in particular the vibrational distribution, of H 2 O +(Ã) produced by photoionization and the Penning ionization of H 2 O and D 2 O with He *(2 3S) atoms, Franck–Condon factors (FCFs) were given for the [Formula: see text] ionization, and the transition probabilities were presented for the [Formula: see text] emission. The FCFs were obtained by quantum vibrational calculations using the three-dimensional potential energy surfaces (PESs) of [Formula: see text] and [Formula: see text] electronic states. The global PESs were determined by the multi-reference configuration interaction calculations with the Davidson correction and the interpolant moving least squares method combined with the Shepard interpolation. The obtained FCFs exhibit that the [Formula: see text] state primarily populates the vibrational ground state, as its equilibrium geometry is almost equal to that of [Formula: see text], while the bending mode (ν2) is strongly enhanced for the H 2 O +(Ã) state; the maximums in the population of H 2 O + and D 2 O + are approximately v2 = 11–12 and 15–17, respectively. These results are consistent with the distributions observed by photoelectron spectroscopy. Transition probabilities for the [Formula: see text] system of H 2 O + and D 2 O + show that the bending progressions consist primarily of the [Formula: see text] emission, with combination bands from the (1, v′2 = 4–8, 0) level being next most important.

Potential energy curve of the ground state of the titanium dimer

1999 ◽  
Vol 461-462 ◽  
pp. 351-357 ◽  
Author(s):  
Yoshi-ichi Suzuki ◽  
Takeshi Noro ◽  
Fukashi Sasaki ◽  
Hiroshi Tatewaki
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve

Ab initio determination of the ground-state potential energy curve for Ar2

1982 ◽  
Vol 85 (4) ◽  
pp. 423-427 ◽  
Author(s):  
M. Krauss ◽  
W.J. Stevens
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential

DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye

2015 ◽  
Vol 17 (9) ◽  
pp. 6374-6382 ◽  
Author(s):  
Anna Amat ◽  
Costanza Miliani ◽  
Aldo Romani ◽  
Simona Fantacci
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Emission Spectra ◽  
Fluorescence Properties ◽  
Energy Curve ◽  
Vibrational Modes

Potential energy curve for the ESIPT. Top inset: vibrationally resolved emission spectra computed for both tautomers. Bottom insets: main vibrational modes.

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