.pi.-Facial stereoselectivity: rates and stereoselectivities of cycloadditions of hexachlorocyclopentadiene to 7-substituted norbornadienes and photoelectron spectral and molecular orbital computation investigations of norbornadienes

1980 ◽  
Vol 102 (21) ◽  
pp. 6482-6490 ◽  
Author(s):  
Paul H. Mazzocchi ◽  
Barbara Stahly ◽  
John Dodd ◽  
Nelson G. Rondan ◽  
L. N. Domelsmith ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Computation

scholarly journals Polarographic Half-Wave Reduction Potentials of Vinyl Compounds and their Molecular Orbital Computation

1959 ◽  
Vol 32 (9) ◽  
pp. 1003-1004 ◽  
Author(s):  
Takayuki Fueno ◽  
Kameo Asada ◽  
Keiji Morokuma ◽  
Junji Furukawa
Keyword(s):  
Molecular Orbital ◽  
Reduction Potentials ◽  
Half Wave ◽  
Molecular Orbital Computation ◽  
Wave Reduction

scholarly journals Quantum Mechanical Aspect in Bayesian Optimization

2018 ◽  
Author(s):  
Ichio Kikuchi ◽  
Akihito Kikuchi
Keyword(s):  
Molecular Orbital ◽  
Polynomial Optimization ◽  
Basis Set ◽  
Bayesian Optimization ◽  
Quantum Mechanical ◽  
Orbital Method ◽  
Atomic Orbitals ◽  
Gaussian Functions ◽  
Mechanical Aspect ◽  
Molecular Orbital Computation

In this essay, we point out the quantum mechanical aspect in Bayesian Optimization: one might interpret Bayesian optimization as a process of computation in quantum mechanics, especially that of the molecular orbital method. We demonstrate that the optimization of the molecular structure and the refinement of the basis set is the process of Bayesian optimization, in which one should try to find better sampling points. The Bayesian optimization based upon the Gaussian process would be substituted by the molecular orbital computation by means of atomic orbitals of Gaussian functions. In addition, we propose a trick which would act as a sort of acquisition function. We give some examples in the polynomial optimization.

MOLECULAR ORBITAL CALCULATION ON THE INTERSTITIAL CARBON IN STEEL MARTENSITE

1982 ◽  
Vol 43 (C4) ◽  
pp. C4-103-C4-108 ◽  
Author(s):  
F. E. Fujita ◽  
S. Nasu ◽  
H. Adachi
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Interstitial Carbon

Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

2020 ◽  
Vol 140 (11) ◽  
pp. 529-533
Author(s):  
Pasika Temeepresertkij ◽  
Saranya Yenchit ◽  
Michio Iwaoka ◽  
Satoru Iwamori
Keyword(s):  
Methylene Blue ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations

Parallel Fock Matrix Construction Algorithm for Molecular Orbital Calculation Specific Computer

2006 ◽  
Vol 5 (1) ◽  
pp. 179-188
Author(s):  
Hiroaki UMEDA ◽  
Yuichi INADOMI ◽  
Hiroaki HONDA ◽  
Umpei NAGASHIMA
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Construction Algorithm ◽  
Matrix Construction

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.

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