The Calculation of Potential Energy Surfaces for Excited States

2007 ◽  
pp. 517-587 ◽  
Author(s):  
David M. Hirst
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

scholarly journals Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

2019 ◽  
Vol 21 (39) ◽  
pp. 21761-21775 ◽  
Author(s):  
Diptarka Hait ◽  
Adam Rettig ◽  
Martin Head-Gordon
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Single Bond ◽  
State Potential ◽  
Energy Surfaces ◽  
Single Bonds

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.

scholarly journals Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

2012 ◽  
Vol 2012 ◽  
pp. 1-17 ◽  
Author(s):  
Marek J. Wójcik ◽  
Marek Boczar ◽  
Łukasz Boda
Keyword(s):  
Hydrogen Bonds ◽  
Potential Energy ◽  
Benzoic Acid ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Low Frequency ◽  
Fermi Resonance ◽  
Tunneling Splittings ◽  
Energy Surfaces ◽  
Hydrogen Bonded

Theoretical model for vibrational interactions in the hydrogen-bonded benzoic acid dimer is presented. The model takes into account anharmonic-type couplings between the high-frequency O–H and the low-frequency O⋯O stretching vibrations in two hydrogen bonds, resonance interactions between two hydrogen bonds in the dimer, and Fermi resonance between the O–H stretching fundamental and the first overtone of the O–H in-plane bending vibrations. The model is used for theoretical simulation of the O–H stretching IR absorption bands of benzoic acid dimers in the gas phase in the first excited singlet state. Ab initio CIS and CIS(D)/CIS/6-311++G(d,p) calculations have been carried out in the à state of tropolone. The grids of potential energy surfaces along the coordinates of the tunneling vibration and the low-frequency coupled vibration have been calculated. Two-dimensional model potentials have been fitted to the calculated potential energy surfaces. The tunneling splittings for vibrationally excited states have been calculated and compared with the available experimental data. The model potential energy surfaces give good estimation of the tunneling splittings in the vibrationally ground and excited states of tropolone, and explain monotonic decrease in tunneling splittings with the excitation of low-frequency out-of-plane modes and increase of the tunneling splittings with the excitation of low-frequency planar modes.

Potential energy surfaces of excited states of H2−

1998 ◽  
Vol 285 (1-2) ◽  
pp. 114-120 ◽  
Author(s):  
A.M Mebel ◽  
S.H Lin ◽  
L.A Pinnaduwage
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Molecular complexes with interacting van der Waals and ionic excited states. 1. Calculations of potential energy surfaces

1989 ◽  
Vol 93 (10) ◽  
pp. 3941-3948 ◽  
Author(s):  
M. Castella ◽  
P. Millie ◽  
F. Piuzzi ◽  
J. Caillet ◽  
J. Langlet ◽  
...  
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Van Der Waals ◽  
Molecular Complexes ◽  
Energy Surfaces
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