A new INDO-type procedure for conjugated non-rogid molecules. II. Extension to electronic spectra and excited-state potential curves

1983 ◽  
Vol 82 (1-2) ◽  
pp. 229-252 ◽  
Author(s):  
F. Momicchioli ◽  
I. Baraldi ◽  
M.C. Bruni
Keyword(s):  
Excited State ◽  
Electronic Spectra ◽  
State Potential ◽  
Potential Curves

The dispersed fluorescence spectrum of NaAr: Ground and excited state potential curves

1979 ◽  
Vol 71 (3) ◽  
pp. 1283-1291 ◽  
Author(s):  
Joel Tellinghuisen ◽  
Anthony Ragone ◽  
Myung Soo Kim ◽  
Daniel J. Auerbach ◽  
Richard E. Smalley ◽  
...  
Keyword(s):  
Excited State ◽  
Fluorescence Spectrum ◽  
Dispersed Fluorescence ◽  
State Potential ◽  
Potential Curves

Ab initio MRD CI ground and excited state potential curves for addition of O to H2CCH2 and oxirane formation and decomposition

1990 ◽  
Vol 147 (1) ◽  
pp. 13-18 ◽  
Author(s):  
S. Roszak ◽  
R.J. Buenker ◽  
P.C. Hariharan ◽  
Joyce J. Kaufman
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
State Potential ◽  
Potential Curves

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

Ground and excited state electronic spectra of perylenediimide dimers with flexible and rigid geometries in DNA conjugates

2014 ◽  
Vol 5 (3) ◽  
pp. 973-981 ◽  
Author(s):  
Prakash P. Neelakandan ◽  
Tarek A. Zeidan ◽  
Martin McCullagh ◽  
George C. Schatz ◽  
Josh Vura-Weis ◽  
...  
Keyword(s):  
Excited State ◽  
Electronic Spectra ◽  
Dna Conjugates

Ground and excited state spectra of co-facial PDI dimers embedded in DNA constructs depend on the geometry imposed by the construct.

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