scholarly journals Ab initio Calculations on Excited Molecular Ions of Ethylene and Acetylene

1996 ◽  
Vol 49 (2) ◽  
pp. 247 ◽  
Author(s):  
Ernest R Davidson ◽  
Yan A Wang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Molecular Ions ◽  
Wave Functions ◽  
Basis Sets

Ab initio calculations of the energy and wave functions for neutral molecules and excited molecular ions are used to interpret the EMS and PES spectra of acetylene and ethylene. The five satellite regions of acetylene are assigned to intensity borrowed from 2σg, 3σg and 2σu primary hole states by ion states with configurations (πu)−2 (δg)1, (πu)−2 (3σg)−1 (πg)2, and (πu)−1 (3σg)−1 (πg)1. The Dyson orbitals for the satellite regions of acetylene and ethylene are shown to differ from the Dyson orbitals of the primary holes. The importance of choosing basis sets appropriate to the excited states of the ion is illustrated.

scholarly journals Thousand-atom ab initio calculations of excited states at organic/organic interfaces: toward first-principles investigations of charge photogeneration

2018 ◽  
Vol 20 (41) ◽  
pp. 26443-26452 ◽  
Author(s):  
Takatoshi Fujita ◽  
Md. Khorshed Alam ◽  
Takeo Hoshi
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
First Principles ◽  
Wave Functions ◽  
Interfacial Charge Transfer ◽  
Organic Interfaces ◽  
Interfacial Charge

Electron and hole wave functions of low-lying and hybridized interfacial charge-transfer states across the pentacene/C60 interface.

Ab initio calculations on the ground and excited states of InI

2003 ◽  
Vol 101 (19) ◽  
pp. 2963-2968 ◽  
Author(s):  
WENLI ZOU ◽  
MEIRONG LIN ◽  
XINZHENG YANG ◽  
BAOZHENG ZHANG
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States

scholarly journals Laboratory Millimeter Wave Spectroscopy of Small Reactive Species

1994 ◽  
Vol 146 ◽  
pp. 417-431
Author(s):  
C. Demuynck ◽  
M. Bogey ◽  
H. Bolvin ◽  
M. Cordonnier ◽  
J.L. Destombes ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Millimeter Wave ◽  
Radio Astronomy ◽  
Molecular Ions ◽  
Reactive Species ◽  
Oh Radical ◽  
Line Frequency ◽  
Millimeter Wave Spectroscopy ◽  
Strong Motivation

The discovery of a large variety of molecules by radio astronomy has been a very strong motivation for the development of laboratory millimeter wave spectroscopy. Among them, the reactive species, neutral and/or ionic, have been early recognized as playing a very important role in the chemistry of the interstellar and circumstellar medium. While the laboratory spectroscopy of free radicals started relatively early, with the observation of the OH radical by the group of Townes (Dousmanis et al. 1955), the detection of molecular ions proved to be a much more difficult task, and the first millimeter line due to an ion was actually detected by radio astronomy (Buhl & Snyder 1970). It was called “U89.2” until it was tentatively attributed to HCO+by Klemperer (1970) on the basis of both considerations on the chemistry of the interstellar medium, and of ab initio calculations for the prediction of the expected line frequency. This identification was later confirmed by more elaborated ab initio calculations (Wahlgren et al. 1973, Kraemers & Diercksen 1976), and by the observation of a transition attributed to H13CO+(Snyder et al. 1976), but the definite confirmation was the observation of the same transition in a laboratory glow discharge by the group of Woods (Woods et al. 1975).

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