Rovibronic States in the X2Π State of the CCS− Anion

2003 ◽  
Vol 217 (3) ◽  
pp. 231-240 ◽  
Author(s):  
D. Panten ◽  
G. Chambaud ◽  
P. Rosmus ◽  
E. Riaplov ◽  
J. P. Maier
Keyword(s):  
Ground State ◽  
Three Dimensional ◽  
Equilibrium Geometry ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Condon Factors ◽  
Franck Condon ◽  
Electronic Affinity ◽  
Electronic Ground ◽  
Photodetachment Spectrum

AbstractThree-dimensional potential energy functions have been generated ab initio for the X2Π electronic ground state of CCS− and used in variational Renner–Teller calculations including electron spin. Rovibronic levels (J=P) for J≤5/2 are given for energies up to 4000cm−1. The pattern of the levels is compared with that of CCO−. In the case of CCS− the quartic force fields, equilibrium geometry, electric dipole moment, the electronic affinity and the Franck–Condon factors for the X2Π(CCS−) → X3Σ− (CCS) photodetachment spectrum are calculated.

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.

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.

Potential energy functions for the ground state surfaces of SO2 and S2O

1985 ◽  
Vol 56 (4) ◽  
pp. 839-851 ◽  
Author(s):  
J.N. Murrell ◽  
W. Craven ◽  
M. Vincent ◽  
Z.H. Zhu
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions

Potential energy functions for the ground state X3Σ-and excited state1Σ+of UO

2000 ◽  
Vol 98 (13) ◽  
pp. 875-878 ◽  
Author(s):  
H. Y. Wang ◽  
Z. H. Zhu ◽  
T. Gao ◽  
Y. B. Fu ◽  
X. L. Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions

Die Schwingungsfeinstruktur der Elektronenspektren des 13C- und 18O-markierten trans-Dioxotetracyanoosmats (VI),[OsO2(CN)4]2 -

1988 ◽  
Vol 43 (3) ◽  
pp. 239-247 ◽  
Author(s):  
C. Sartori ◽  
W. Preetz
Keyword(s):  
Ground State ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Isotopic Shifts ◽  
Charge Transfer Transitions ◽  
Stretching Vibration ◽  
Stretching Vibrations ◽  
The One ◽  
Franck Condon ◽  
Electronic Ground

The electronic absorption spectrum of the solid tetramethyl-ammonium salt of [OsO2(CN)4]2 - is measured at 10 K. The five distinct band systems exhibit vibrational progressions in the range 660-750 cm - 1, corresponding to the Os = O stretching vibrations sometimes coupled with ν(OsC). From this vibrational fine structure the electronic origin is deduced and verified by characteristic isotopic shifts by 18O and 13C. The two bands at lowest energy are assigned to the d-d-transitions 1A1g [b22g] → 3Eg [b12g e1g] (620 - 460 nm) and 1A1g [b22g] → 1Eg [b12g e1g] (490 - 400 nm). The 3Eg state is split by spin-orbit coupling into 5 components, from the one at lowest energy a luminescence emission (830 - 670 nm) takes place with a progression of 860 cm-1, corresponding to the symmetric Os = O stretching vibration in the electronic ground state. The more intense bands are assigned to charge transfer transitions from oxo π-orbitals into unoccupied niveaus of Os (VI): 1A1g [e4u] → 3A2u [e3u e1g] (390 - 340); → 1A1u [e3u e1g] (340 - 290) and → 1Eu [e3u b11g (290 - 230 nm). The singlet-triplet distances are 3200-3600 cm - 1. From a Franck-Condon analysis an excited state elongation of 10-13 pm for the osmyl groups is calculated.

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.

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