Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds

2009 ◽  
Vol 47 (9) ◽  
pp. 791-800
Author(s):  
A. B. Rozhenko ◽  
W. W. Schoeller ◽  
V. N. Kozel ◽  
V. E. Pashinnik ◽  
Yu. G. Shermolovich
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Spectral Characteristics ◽  
Related Compounds

scholarly journals Erratum: Effect of Pressure on the Electronic Structure of Protoporphyrin IX, Hemiporphyrins, and Related Compounds

1972 ◽  
Vol 56 (2) ◽  
pp. 1017-1017
Author(s):  
D. C. Grenoble ◽  
C. W. Frank ◽  
C. B. Bargeron ◽  
H. G. Drickamer
Keyword(s):  
Electronic Structure ◽  
Protoporphyrin Ix ◽  
Effect Of Pressure ◽  
Related Compounds

Electronic structure of ladder polysilane and related compounds

1993 ◽  
Vol 59 (1) ◽  
pp. 29-35 ◽  
Author(s):  
Yoichi Yamaguchi ◽  
Jun Shioya
Keyword(s):  
Electronic Structure ◽  
Related Compounds

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

Investigating the electronic structure and bonding in uranyl compounds by combining NEXAFS spectroscopy and quantum chemistry

2010 ◽  
Vol 12 (42) ◽  
pp. 14253 ◽  
Author(s):  
Clara Fillaux ◽  
Dominique Guillaumont ◽  
Jean-Claude Berthet ◽  
Roy Copping ◽  
David K. Shuh ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Uranyl Compounds ◽  
Nexafs Spectroscopy ◽  
Structure And Bonding

UPS Study of Spirosilane

2003 ◽  
Vol 58 (4) ◽  
pp. 217-219
Author(s):  
Igor Novak ◽  
Branka Kovač
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Orbital Degeneracy ◽  
Related Compounds ◽  
Uv Photoelectron Spectroscopy

The electronic structure of 2,7-dimethyl-5-silaspiro[4,4]nona-2,7-diene has been investigated by UV photoelectron spectroscopy (UPS). The analysis of the spectra has been performed by DFT and ROVGF calculations and comparison with the UPS spectra of related compounds. An unusual π-orbital degeneracy in this molecule of C2-symmetry was observed. The spiroconjugation is quenched, and the reasons are discussed.

scholarly journals Quantum simulation of chemistry with sublinear scaling in basis size

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Ryan Babbush ◽  
Dominic W. Berry ◽  
Jarrod R. McClean ◽  
Hartmut Neven
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Quantum Chemistry ◽  
Plane Waves ◽  
Quantum Algorithm ◽  
Discretization Error ◽  
Rotating Frame ◽  
Interaction Picture ◽  
Basis Size ◽  
Oppenheimer Approximation

Abstract We present a quantum algorithm for simulating quantum chemistry with gate complexity $$\tilde {\cal{O}}(N^{1/3}\eta ^{8/3})$$ O ̃ ( N 1 ∕ 3 η 8 ∕ 3 ) where η is the number of electrons and N is the number of plane wave orbitals. In comparison, the most efficient prior algorithms for simulating electronic structure using plane waves (which are at least as efficient as algorithms using any other basis) have complexity $$\tilde {\cal{O}}(N^{8/3}{\mathrm{/}}\eta ^{2/3})$$ O ̃ ( N 8 ∕ 3 ∕ η 2 ∕ 3 ) . We achieve our scaling in first quantization by performing simulation in the rotating frame of the kinetic operator using interaction picture techniques. Our algorithm is far more efficient than all prior approaches when N ≫ η, as is needed to suppress discretization error when representing molecules in the plane wave basis, or when simulating without the Born-Oppenheimer approximation.

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