Interpretation of excited state Hartree–Fock analytic derivative anomalies for NO2 and HCO2 using the molecular orbital Hessian

1991 ◽  
Vol 95 (10) ◽  
pp. 7466-7478 ◽  
Author(s):  
Neil A. Burton ◽  
Yukio Yamaguchi ◽  
Ian L. Alberts ◽  
Henry F. Schaefer
Keyword(s):  
Excited State ◽  
Molecular Orbital ◽  
Hartree Fock

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.

scholarly journals Studying the x- ray atomic Scattering form Factor and Nuclear Magnetic Shielding Constant for Be atom in its Excited state (1s2 2s 3s) and the Be - like ions

2015 ◽  
Vol 12 (1) ◽  
pp. 204-209
Author(s):  
Baghdad Science Journal
Keyword(s):  
Form Factor ◽  
Excited State ◽  
Computer Software ◽  
Wave Functions ◽  
Magnetic Shielding ◽  
Electron Systems ◽  
X Ray ◽  
Hartree Fock ◽  
Atomic Scattering ◽  
Nuclear Magnetic

The division partitioning technique has been used to analyze the four electron systems into six-pairs electronic wave functions for ( for the Beryllium atom in its excited state (1s2 2s 3s ) and like ions ( B+1 ,C+2 ) using Hartree-Fock wave functions . The aim of this work is to study atomic scattering form factor f(s) for and nuclear magnetic shielding constant. The results are obtained numerically by using the computer software (Mathcad).

scholarly journals Static Quadrupole Moment of the First Excited State of 28Si

1980 ◽  
Vol 33 (3) ◽  
pp. 509 ◽  
Author(s):  
RH Spear ◽  
MP Fewell
Keyword(s):  
Excited State ◽  
Quadrupole Moment ◽  
Coulomb Excitation ◽  
Mean Value ◽  
Experimental Result ◽  
Hartree Fock ◽  
Good Account ◽  
First Excited State ◽  
The Mean ◽  
Static Quadrupole

The reorientation effect in Coulomb excitation has been used to measure the static quadrupole moment Q2+ and B(E2;0+->2+) for the 1�779 MeV first excited state of 28Si. The results obtained are Q2+ = +15�5�3�4 efm2 and B(E2;0+->2+) = 326�20 e2fm4 ? The value obtained for Q2+ confirms the results of other recent determinations using the reorientation effect, and the B(E2; 0+ -> 2 +) value is in excellent agreement with the mean value deduced from previous lifetime determinations. Shell model and Hartree-Fock calculations of Q2+ both give a good account of the experimental result.

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