Open Access

Theoretical Chemistry Accounts, volume 137, issue 11, publication number 138

De glaciēbus or deductive molecular mechanics of ice polymorphs

Tchougréeff Andrei L. ^{1, 2, 3}

Hide authors affiliations Show authors affiliations: 3 affiliations

A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of RAS, Moscow, Russia |

Independent University of Moscow, Moscow, Russia |

Institute of Inorganic Chemistry, RWTH - Aachen University, Aachen, Germany |

Publication type: Journal Article

Publication date: 2018-10-17

Springer Nature

Journal: Theoretical Chemistry Accounts

Quartile SCImago

Quartile WOS

Impact factor: 1.7

ISSN: 1432881X, 14322234

DOI: 10.1007/s00214-018-2322-0

Copy DOI

Physical and Theoretical Chemistry

Abstract

Yet in 1960s Del Re with coworkers considered the electronic structure of organic molecules using hybrid orbitals. They studied the simplest molecules: CH4, NH3, H2O, and more complex ones: cyclopropane, cyclobutane, cubane, using either the optimal overlap or maximal localization principles to determine the hybrids. Later Malrieu with coworkers used hybrid orbitals in the PCILO method. Later, we determined either the form and orientation of the hybrid orbitals or two-electron functions of the two-center bonds constructed on the basis of these hybrids from the minimum condition for total electronic energy as implemented in the SLG method. This gave us significant improvement in the efficiency: the dependence of the required computational resources on the molecule size reduces down to O(N). The paradigm based on the usage of the variation principle for determination of either the hybrid orbitals or the elements of the reduced density matrices in their basis allows one to formulate and prove exact statements about electronic structure. We start from establishing the energy expression for highly symmetric non-molecular ice X and prove mathematically the stability of this polymorph above a critical pressure. Below it, we derive the pressure dependence of the interaction energy of the effective dipoles emerging in the system when the symmetric layout of the hydrogen atoms, specific for ice X, breaks down. This reproduces semiquantitatively the characteristic and unusual (as compared to the others—practically vertical) form of the boundary between the areas of the ordered and disordered ice VIII and VII. We also discuss the possibility of describing the differences between the ice phases existing at lower pressures (down to normal) by including the long-range electrostatic contributions: charge-charge and dipole-dipole in the crystal energy.

By date By citations

Citations by journals

	1
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 1, 50% Physical Chemistry Chemical Physics 1 publication, 50%
Russian Journal of Physical Chemistry A	Russian Journal of Physical Chemistry A, 1, 50% Russian Journal of Physical Chemistry A 1 publication, 50%
	1

Citations by publishers

	1
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 1, 50% Royal Society of Chemistry (RSC) 1 publication, 50%
Pleiades Publishing	Pleiades Publishing, 1, 50% Pleiades Publishing 1 publication, 50%
	1

We do not take into account publications that without a DOI.
Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
Statistics recalculated weekly.

{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2019,2020,2021,2022,2023],"ids":[0,0,0,0,0],"codes":[0,0,0,0,0],"imageUrls":["","","","",""],"datasets":[{"label":"Citations number","data":[1,0,0,0,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["50",0,0,0,"50"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Physical Chemistry Chemical Physics","Russian Journal of Physical Chemistry A"],"ids":[1773,6134],"codes":[0,0],"imageUrls":["\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp"],"datasets":[{"label":"","data":[1,1],"backgroundColor":["#3B82F6","#3B82F6"],"percentage":[50,50],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["Royal Society of Chemistry (RSC)","Pleiades Publishing"],"ids":[123,101],"codes":[0,0],"imageUrls":["\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp"],"datasets":[{"label":"","data":[1,1],"backgroundColor":["#3B82F6","#3B82F6"],"percentage":[50,50],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}

Publication PDF

Metrics

Cite this

GOST |

Cite this

GOST Copy

Tchougréeff A. L. De glaciēbus or deductive molecular mechanics of ice polymorphs // Theoretical Chemistry Accounts. 2018. Vol. 137. No. 11. 138

GOST all authors (up to 50) Copy

Tchougréeff A. L. De glaciēbus or deductive molecular mechanics of ice polymorphs // Theoretical Chemistry Accounts. 2018. Vol. 137. No. 11. 138

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1007/s00214-018-2322-0

UR - https://doi.org/10.1007%2Fs00214-018-2322-0

TI - De glaciēbus or deductive molecular mechanics of ice polymorphs

T2 - Theoretical Chemistry Accounts

AU - Tchougréeff, Andrei L.

PY - 2018

DA - 2018/10/17 00:00:00

PB - Springer Nature

IS - 11

VL - 137

SN - 1432-881X

SN - 1432-2234

ER -

BibTex

Cite this

BibTex Copy

@article{2018_Tchougréeff,

author = {Andrei L. Tchougréeff},

title = {De glaciēbus or deductive molecular mechanics of ice polymorphs},

journal = {Theoretical Chemistry Accounts},

year = {2018},

volume = {137},

publisher = {Springer Nature},

month = {oct},

url = {https://doi.org/10.1007%2Fs00214-018-2322-0},

number = {11},

doi = {10.1007/s00214-018-2322-0}

}

Found error?

Publisher

Springer Nature

Journal

Theoretical Chemistry Accounts

Quartile SCImago

Quartile WOS

Impact factor

1.7

ISSN

1432881X (Print)
14322234 (Electronic)

Labs

Tchougreeff theory group, Dubinin Laboratory of Sorption processes

Profiles

Tchougreeff, Andrei Lyvovich