Nuclear quantum fluctuations in ice Ih

2015 ◽  
Vol 17 (38) ◽  
pp. 24716-24721 ◽  
Author(s):  
Pedro Augusto Franco Pinheiro Moreira ◽  
Maurice de Koning
Keyword(s):  
Hydrogen Bond ◽  
Dipole Moment ◽  
Quantum Fluctuations ◽  
Molecular Dipole ◽  
Molecular Dipole Moment ◽  
Moment Distribution

We discuss the role of nuclear quantum fluctuations in ice Ih, focusing on the hydrogen-bond (HB) structure and the molecular dipole-moment distribution.

scholarly journals Binding of ferredoxin to ferredoxin: NADP+oxidoreductase: The role of carboxyl groups, electrostatic surface potential, and molecular dipole moment

1993 ◽  
Vol 2 (7) ◽  
pp. 1126-1135 ◽  
Author(s):  
Antonio R. De Pascalis ◽  
Ilian Jelesarov ◽  
Friederike Ackermann ◽  
Hans Rudolf Bosshard ◽  
Willem H. Koppenol ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Surface Potential ◽  
Carboxyl Groups ◽  
Molecular Dipole ◽  
Electrostatic Surface Potential ◽  
Molecular Dipole Moment

scholarly journals Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

2020 ◽  
Author(s):  
Bowen Han ◽  
Christine Isborn ◽  
Liang Shi
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Charge Transfer ◽  
Liquid Water ◽  
Quantum Chemical ◽  
Water Dimer ◽  
Atomic Charges ◽  
Molecular Dipole ◽  
Molecular Dipole Moment ◽  
Partial Atomic Charges

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution and the resulting intermolecular electrostatic interactions in liquid water. Many charge models exist and it is unclear which model provides the best assignment of partial atomic charges in response to the local molecular environment. In this work, we systematically scrutinize various electronic structure methods and charge models (Mulliken, Natural Population Analysis, CHelpG, RESP, Hirshfeld, Iterative Hirshfeld, and Bader) by evaluating their performance in predicting the dipole moments of isolated water, water clusters, and liquid water as well as charge transfer in the water dimer and liquid water. Although none of the seven charge models is capable of fully capturing the dipole moment increase from isolated water (1.85 D) to liquid water (about 2.9 D), the Iterative Hirshfeld method performs best for liquid water, reproducing its experimental average molecular dipole moment, yielding a reasonable amount of intermolecular charge transfer, and showing modest sensitivity to the local water environment. The performance of the charge model is dependent on the choice of the density functional and the quantum treatment of the environment. The computed molecular dipole moment of water generally increases with the percentage of the exact Hartree-Fock exchange in the functional, whereas the amount of charge transfer between molecules decreases. For liquid water, including two full solvation shells of surrounding water molecules (within about 5.5 A of the central water) in the quantum-chemical calculation converges the charges of the central water molecule. Our final pragmatic quantum-chemical charge assigning protocol for liquid water is the Iterative Hirshfeld method with M06-HF/aug-cc-pVDZ and a quantum region cutoff radius of 5.5 A.<br>

Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

1994 ◽  
Vol 311 ◽  
pp. 233-240 ◽  
Author(s):  
A.B. Bolotin ◽  
V.V. Kuzmenko ◽  
V.V. Rossikhin ◽  
E.O. Voronkov
Keyword(s):  
Dipole Moment ◽  
Basis Sets ◽  
Molecular Dipole ◽  
Molecular Dipole Moment

Evidence for the contribution of the lone pair to the molecular dipole moment of triarylphosphines

1975 ◽  
Vol 16 (11) ◽  
pp. 917-920 ◽  
Author(s):  
Mark P. Warchol ◽  
E.N. DiCarlo ◽  
Cynthia A. Maryanoff ◽  
Kurt Mislow
Keyword(s):  
Dipole Moment ◽  
Lone Pair ◽  
Molecular Dipole ◽  
Molecular Dipole Moment

scholarly journals Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

2020 ◽  
Author(s):  
Bowen Han ◽  
Christine Isborn ◽  
Liang Shi
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Charge Transfer ◽  
Liquid Water ◽  
Quantum Chemical ◽  
Water Dimer ◽  
Atomic Charges ◽  
Molecular Dipole ◽  
Molecular Dipole Moment ◽  
Partial Atomic Charges

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution and the resulting intermolecular electrostatic interactions in liquid water. Many charge models exist and it is unclear which model provides the best assignment of partial atomic charges in response to the local molecular environment. In this work, we systematically scrutinize various electronic structure methods and charge models (Mulliken, Natural Population Analysis, CHelpG, RESP, Hirshfeld, Iterative Hirshfeld, and Bader) by evaluating their performance in predicting the dipole moments of isolated water, water clusters, and liquid water as well as charge transfer in the water dimer and liquid water. Although none of the seven charge models is capable of fully capturing the dipole moment increase from isolated water (1.85 D) to liquid water (about 2.9 D), the Iterative Hirshfeld method performs best for liquid water, reproducing its experimental average molecular dipole moment, yielding a reasonable amount of intermolecular charge transfer, and showing modest sensitivity to the local water environment. The performance of the charge model is dependent on the choice of the density functional and the quantum treatment of the environment. The computed molecular dipole moment of water generally increases with the percentage of the exact Hartree-Fock exchange in the functional, whereas the amount of charge transfer between molecules decreases. For liquid water, including two full solvation shells of surrounding water molecules (within about 5.5 A of the central water) in the quantum-chemical calculation converges the charges of the central water molecule. Our final pragmatic quantum-chemical charge assigning protocol for liquid water is the Iterative Hirshfeld method with M06-HF/aug-cc-pVDZ and a quantum region cutoff radius of 5.5 A.<br>

scholarly journals Measurement of the molecular dipole moment and the hyperfine and Λ -doublet splittings of the BΠ13 state of thallium fluoride

2020 ◽  
Vol 102 (5) ◽  
Author(s):  
N. B. Clayburn ◽  
T. H. Wright ◽  
E. B. Norrgard ◽  
D. DeMille ◽  
L. R. Hunter
Keyword(s):  
Dipole Moment ◽  
Molecular Dipole ◽  
Molecular Dipole Moment
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