scholarly journals Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

2014 ◽  
Vol 16 (20) ◽  
pp. 9249-9258 ◽  
Author(s):  
David Ferro-Costas ◽  
Ángel Martín Pendás ◽  
Leticia González ◽  
Ricardo A. Mosquera
Keyword(s):  
Quantum Theory ◽  
Electron Density ◽  
Molecular Orbital ◽  
Excited States ◽  
Energy Partitioning ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Density Analysis ◽  
P Application ◽  
Electron Density Analysis

Application of QTAIM electron density analysis and energy partitioning based on it provide quantitative support for qualitative predictions derived from the MO paradigm, as well as further descriptions for electron density rearrangements in electronically excited states.

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

Reactions of carbamides in electronically excited states

1978 ◽  
Vol 21 (11) ◽  
pp. 1513-1514
Author(s):  
Yu. A. Tishchenko ◽  
L. V. Orlovskaya ◽  
V. I. Danilova
Keyword(s):  
Excited States ◽  
Electronically Excited States ◽  
Electronically Excited

scholarly journals Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs

2013 ◽  
Vol 9 (S297) ◽  
pp. 344-348 ◽  
Author(s):  
R. C. Fortenberry
Keyword(s):  
Excited State ◽  
Excited States ◽  
State Of The Art ◽  
Spectroscopic Constants ◽  
Coupled Cluster ◽  
Electronic Excitations ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Electronically Excited ◽  
Enolate Anion

AbstractThe dipole-bound excited state of the methylene nitrile anion (CH2CN−) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium (ISM), making the existence for the anion possible. This work applies state-of-the-art ab initio methods such as coupled cluster theory to reproduce accurately the electronic excitations for CH2CN− and the similar methylene enolate anion, CH2CHO−. This same approach has been employed to indicate that 19 other anions may possess electronically excited states, five of which are valence in nature. Concurrently, in order to assist in the detection of these anions in the ISM, work has also been directed towards predicting vibrational frequencies and spectroscopic constants for these anions through the use of quartic force fields (QFFs). Theoretical rovibrational work on anions has thus far included studies of CH2CN−, C3H−, and is currently ongoing for similar systems.

Changes in electronically excited states and photochemistry of troponoids on complexation with acids

1991 ◽  
Vol 61 (3) ◽  
pp. 329-342 ◽  
Author(s):  
Marino Cavazza ◽  
Renzo Cimiraglia ◽  
Maurizio Persico ◽  
Maurizio Zandomeneghi ◽  
Francesco Pietra
Keyword(s):  
Excited States ◽  
Electronically Excited States ◽  
Electronically Excited
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