Three‐dimensional nuclear dynamics on conically intersecting potential energy surfaces of O+3(2A1–2B2)

1994 ◽  
Vol 101 (12) ◽  
pp. 10263-10273 ◽  
Author(s):  
H. Müller ◽  
H. Köppel ◽  
L. S. Cederbaum
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Three Dimensional ◽  
Nuclear Dynamics ◽  
Energy Surfaces

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.

scholarly journals Three-dimensional potential energy surfaces of ArNO (X̃ 2Π)

2020 ◽  
Vol 152 (11) ◽  
pp. 114302
Author(s):  
Alexander Teplukhin ◽  
Brian K. Kendrick
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Three Dimensional ◽  
Energy Surfaces

POTENTIAL ENERGY SURFACES AND MICROWAVE SPECTRA FOR 20Ne–13C16O2, 22Ne–12C16O2 and 22Ne–13C16O2 COMPLEXES

2012 ◽  
Vol 11 (06) ◽  
pp. 1175-1182 ◽  
Author(s):  
RONG CHEN ◽  
HUA ZHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Global Minimum ◽  
Energy Levels ◽  
Three Dimensional ◽  
Lanczos Algorithm ◽  
Potential Surfaces ◽  
Microwave Spectra ◽  
Stretching Vibration ◽  
Energy Surfaces

We report averaged potential energy surfaces for isotopic Ne–CO2 complexes (20 Ne –13 C 16 O 2, 22 Ne –12 C 16 O 2 and 22 Ne –13 C 16 O 2). According to the latest ab initio potential of 20 Ne –12 C 16 O 2 (Chen R, Jiao EQ, Zhu H, Xie DQ, J Chem Phys133:104302, 2010) including the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CO2 molecule. We obtain the averaged potentials for 20 Ne –13 C 16 O 2, 22 Ne –12 C 16 O 2 and 22 Ne –13 C 16 O 2 by the integration of the three-dimensional potential over the Q3 coordinate. The averaged potential surfaces are found to have a T-shaped global minimum and two equivalent linear local minima. The radial DVR/angular FBR method and the Lanczos algorithm are applied to calculate the rovibrational energy levels. Comparison with the available observed values showed an overall excellent agreement for all spectroscopic parameters and the microwave spectra.

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