Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.

Original languageEnglish (US)
Pages (from-to)443-450
Number of pages8
JournalChemical Physics Letters
Volume217
Issue number4
DOIs
StatePublished - Jan 21 1994

Fingerprint

clathrates
Stabilization
Molecules
stabilization
Oxygen
Atoms
Water
self consistent fields
molecules
oxygen atoms
cavities
energy
water

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{7c189df78311402397db2df919075f3d,
title = "Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21",
abstract = "Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.",
author = "Arshad Khan",
year = "1994",
month = "1",
day = "21",
doi = "10.1016/0009-2614(93)E1413-B",
language = "English (US)",
volume = "217",
pages = "443--450",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4",

}

Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21. / Khan, Arshad.

In: Chemical Physics Letters, Vol. 217, No. 4, 21.01.1994, p. 443-450.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21

AU - Khan, Arshad

PY - 1994/1/21

Y1 - 1994/1/21

N2 - Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.

AB - Structures of (H2O)20 (W20), H+ (H2O)20 and H+ (H2O)21 (HW21) clusters were determined by applying the Zerner's intermediate neglect of differential overlap self-consistent field unrestricted Hartree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW21 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observation on these clusters.

UR - http://www.scopus.com/inward/record.url?scp=0000317469&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000317469&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(93)E1413-B

DO - 10.1016/0009-2614(93)E1413-B

M3 - Article

AN - SCOPUS:0000317469

VL - 217

SP - 443

EP - 450

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4

ER -