Paper 5.7: T.B. Simpson, J.G. Black, I. Burak, E. Yablonovitch and N. Bloembergen, “Infrared multiphoton excitation of polyatomic molecules,” J. Chem. Phys. 83, 628–640, 1985.

1996 ◽  
pp. 479-492
Keyword(s):  
Chem Phys ◽  
Polyatomic Molecules ◽  
Multiphoton Excitation

CALCULATION OF SELECTED HIGHLY EXCITED VIBRATIONAL STATES OF POLYATOMIC MOLECULES BY THE DAVIDSON ALGORITHM

2003 ◽  
Vol 02 (04) ◽  
pp. 609-620 ◽  
Author(s):  
FABIENNE RIBEIRO ◽  
CHRISTOPHE IUNG ◽  
CLAUDE LEFORESTIER
Keyword(s):  
Energy Levels ◽  
Normal Modes ◽  
Chem Phys ◽  
Polyatomic Molecules ◽  
Zero Order ◽  
Basis Set ◽  
Vibrational States ◽  
Diagonalization Method ◽  
Davidson Algorithm ◽  
High Overtone

We described an improved version of a modified Davidson scheme previously introduced (F. Ribeiro, C. Iung and C. Leforestier, Chem. Phys. Lett.362, 199 (2002)), aimed at computing highly excited energy levels of polyatomic molecules. The key ingredient is a prediagonalization-perturbation step performed on a subspace of a curvilinear normal modes basis set (including diagonal anharmonicities). The efficiency of the method is demonstrated by computing the lowest 350 vibrational states of A′ symmetry of the HFCO molecule. Also shown is the possibility to restrict the calculation to selected energy levels, based on their zero-order description. This State Filtered Diagonalization method is illustrated on a high overtone (7ν5) of the OCF bend, and on the few energy levels (20) which have been experimentally assigned up to 5000 cm -1 of excitation energy.

Infrared multiphoton excitation of polyatomic molecules

1985 ◽  
Vol 83 (2) ◽  
pp. 628-640 ◽  
Author(s):  
T. B. Simpson ◽  
J. G. Black ◽  
I. Burak ◽  
E. Yablonovitch ◽  
N. Bloembergen
Keyword(s):  
Polyatomic Molecules ◽  
Multiphoton Excitation

scholarly journals Reply to the ‘Comment on “Charge Transfer to Solvent Dynamics in Iodide Aqueous Solution Studied at Ionization Threshold”’ by A. Lübcke and H.-H. Ritze, Phys. Chem. Chem. Phys., 2015, 17, DOI: 10.1039/C5CP00346F

2015 ◽  
Vol 17 (27) ◽  
pp. 18195-18196
Author(s):  
Alexander Kothe ◽  
Martin Wilke ◽  
Alexandre Moguilevski ◽  
Nicholas Engel ◽  
Bernd Winter ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Charge Transfer ◽  
Intermediate State ◽  
Chem Phys ◽  
Ionization Threshold ◽  
Multiphoton Excitation ◽  
Solvent Dynamics ◽  
Charge Transfer Dynamics ◽  
Transient Intermediate ◽  
Phys Chem Chem Phys

Following multiphoton excitation above the vacuum threshold, the charge transfer dynamics involves the population of a transient intermediate state, |t〉.

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