Gauge Dependence of the S̃ Molecular Orbital Space Decomposition of Optical Rotation

2021 ◽  
Author(s):  
Ty Balduf ◽  
Marco Caricato
Keyword(s):  
Molecular Orbital ◽  
Optical Rotation ◽  
Gauge Dependence ◽  
Space Decomposition ◽  
Orbital Space

scholarly journals Gauge Dependence of the S Molecular Orbital Space Decomposition of Optical Rotation

2020 ◽  
Author(s):  
Ty Balduf ◽  
Marco Caricato
Keyword(s):  
Molecular Orbital ◽  
Optical Rotation ◽  
Structure Property ◽  
Chiral Molecules ◽  
Gauge Dependence ◽  
Space Decomposition ◽  
Structure Property Relationships ◽  
Small Set ◽  
Orbital Space

<div> <div> <div> <p>Optical rotation (OR) is a foundational technique for the detection and characterization of chiral molecules, but it is poorly understood how the observed property relates to the structure of the molecule. Over the years, several schemes have been developed to de- compose the OR into more chemically intuitive contributions. In this paper, we introduce two alternative formulations of our previously developed S molecular orbital space decomposition. These new expressions use the Modified Velocity Gauge-Magnetic (MVG-M) and -Electric (MVG-E) definitions of OR, rather than the Length Gauge Magnetic (LG-M) definition used in the original paper. Comparing these formulations across a small set of previously studied chiral molecules, we find that these different definitions produce consistent physical interpretations of the OR. These results further confirm the robustness of the S methodology for the investigation of structure-property relationships in chiral molecules.</p> </div> </div> </div>

scholarly journals Gauge Dependence of the S Molecular Orbital Space Decomposition of Optical Rotation

2020 ◽  
Author(s):  
Ty Balduf ◽  
Marco Caricato
Keyword(s):  
Molecular Orbital ◽  
Optical Rotation ◽  
Structure Property ◽  
Chiral Molecules ◽  
Gauge Dependence ◽  
Space Decomposition ◽  
Structure Property Relationships ◽  
Small Set ◽  
Orbital Space

<div> <div> <div> <p>Optical rotation (OR) is a foundational technique for the detection and characterization of chiral molecules, but it is poorly understood how the observed property relates to the structure of the molecule. Over the years, several schemes have been developed to de- compose the OR into more chemically intuitive contributions. In this paper, we introduce two alternative formulations of our previously developed S molecular orbital space decomposition. These new expressions use the Modified Velocity Gauge-Magnetic (MVG-M) and -Electric (MVG-E) definitions of OR, rather than the Length Gauge Magnetic (LG-M) definition used in the original paper. Comparing these formulations across a small set of previously studied chiral molecules, we find that these different definitions produce consistent physical interpretations of the OR. These results further confirm the robustness of the S methodology for the investigation of structure-property relationships in chiral molecules.</p> </div> </div> </div>

Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations

2019 ◽  
Author(s):  
Yuji Mochizuki ◽  
Koji Okuwaki ◽  
Takumi Kato ◽  
Yuichiro Minato
Keyword(s):  
Quantum Computation ◽  
Molecular Orbital ◽  
Preliminary Test ◽  
Molecular Orbital Calculations ◽  
Natural Orbital ◽  
Mo Calculations ◽  
Crucial Issue ◽  
Teaching Materials ◽  
Orbital Space ◽  
The Cost

Recently, the molecular orbital (MO) calculations with quantum computations (QCs) have attracted considerable interest. The cost of QCs highly depends on the number of qubits even on quantum simulators. The reduction of MO space can thus be a crucial issue for the practical applicability of MO-QC. Besides the frozen-core restriction for the occupied MO space, we have used the pseudo-natural orbital derived from the second-order M{\o}ller-Plesset perturbation (MP2) theory for the virtual MO space. A preliminary test on the LiH molecule (STO-3G basis) showed acceleration by a factor larger than 500 for MO-QC with the Blueqat simulator, where the required time was 72 s per solution. Simulations of MO-QC may be used as practical teaching materials in classes.

scholarly journals On quadratic bond-order decomposition within molecular orbital space

2013 ◽  
Vol 51 (6) ◽  
pp. 1619-1633 ◽  
Author(s):  
Dariusz Szczepanik ◽  
Janusz Mrozek
Keyword(s):  
Molecular Orbital ◽  
Bond Order ◽  
Orbital Space

scholarly journals Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations

2019 ◽  
Author(s):  
Yuji Mochizuki ◽  
Koji Okuwaki ◽  
Takumi Kato ◽  
Yuichiro Minato
Keyword(s):  
Quantum Computation ◽  
Molecular Orbital ◽  
Preliminary Test ◽  
Molecular Orbital Calculations ◽  
Natural Orbital ◽  
Mo Calculations ◽  
Crucial Issue ◽  
Teaching Materials ◽  
Orbital Space ◽  
The Cost

Recently, the molecular orbital (MO) calculations with quantum computations (QCs) have attracted considerable interest. The cost of QCs highly depends on the number of qubits even on quantum simulators. The reduction of MO space can thus be a crucial issue for the practical applicability of MO-QC. Besides the frozen-core restriction for the occupied MO space, we have used the pseudo-natural orbital derived from the second-order M{\o}ller-Plesset perturbation (MP2) theory for the virtual MO space. A preliminary test on the LiH molecule (STO-3G basis) showed acceleration by a factor larger than 500 for MO-QC with the Blueqat simulator, where the required time was 72 s per solution. Simulations of MO-QC may be used as practical teaching materials in classes.

Homochirality as the Signature of Extra-Terrestrial Life

1997 ◽  
Vol 161 ◽  
pp. 505-510
Author(s):  
Alexandra J. MacDermott ◽  
Laurence D. Barron ◽  
Andrè Brack ◽  
Thomas Buhse ◽  
John R. Cronin ◽  
...  
Keyword(s):  
Amino Acids ◽  
Protein Synthesis ◽  
Optical Rotation ◽  
Physical Origin ◽  
Natural Choice ◽  
Rosetta Mission ◽  
Terrestrial Life ◽  
Subsurface Layers ◽  
Solar System Bodies ◽  
Origin Of Homochirality

AbstractThe most characteristic hallmark of life is its homochirality: all biomolecules are usually of one hand, e.g. on Earth life uses only L-amino acids for protein synthesis and not their D mirror images. We therefore suggest that a search for extra-terrestrial life can be approached as a Search for Extra- Terrestrial Homochirality (SETH). The natural choice for a SETH instrument is optical rotation, and we describe a novel miniaturized space polarimeter, called the SETH Cigar, which could be used to detect optical rotation as the homochiral signature of life on other planets. Moving parts are avoided by replacing the normal rotating polarizer by multiple fixed polarizers at different angles as in the eye of the bee. We believe that homochirality may be found in the subsurface layers on Mars as a relic of extinct life, and on other solar system bodies as a sign of advanced pre-biotic chemistry. We discuss the chiral GC-MS planned for the Roland lander of the Rosetta mission to a comet and conclude with theories of the physical origin of homochirality.

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