Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters

Arshad Khan

doi:10.1016/S0009-2614(01)00254-8

Theoretical studies of NH₄⁺ (H₂O)₂₀ and NH₃(H₂O)₂₀H⁺ clusters

Arshad Khan

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

The MP2/6-31G^*// HF/6-31G^*, B3LYP/6-31G^* level studies on NH₄⁺(H₂O)₂₀ suggest that the cluster with a NH₄⁺ ion in the dodecahedral cavity (isomer 1) has almost the same energy as the cluster with a NH₄⁺ ion on the cage surface and a neutral water molecule in the cavity (isomer 2). The NH₃(H₂O)₂₀H⁺ cluster (isomer 3) with a neutral NH₃ molecule in the cavity and a hydronium ion on the surface is significantly less stable. These results are sharply different from those of (H₂O)₂₁H⁺ isomers in which hydronium ion is always on the cage surface [Chem. Phys. Lett. 319 (2000) 440] and a neutral water molecule in the cavity.

Original language	English (US)
Pages (from-to)	201-207
Number of pages	7
Journal	Chemical Physics Letters
Volume	338
Issue number	2-3
DOIs	https://doi.org/10.1016/S0009-2614(01)00254-8
State	Published - Apr 20 2001

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(01)00254-8

Cite this

@article{7b9574bbefd44e889fa1cb79a5994c32,

title = "Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters",

abstract = "The MP2/6-31G*// HF/6-31G*, B3LYP/6-31G* level studies on NH4+(H2O)20 suggest that the cluster with a NH4+ ion in the dodecahedral cavity (isomer 1) has almost the same energy as the cluster with a NH4+ ion on the cage surface and a neutral water molecule in the cavity (isomer 2). The NH3(H2O)20H+ cluster (isomer 3) with a neutral NH3 molecule in the cavity and a hydronium ion on the surface is significantly less stable. These results are sharply different from those of (H2O)21H+ isomers in which hydronium ion is always on the cage surface [Chem. Phys. Lett. 319 (2000) 440] and a neutral water molecule in the cavity.",

author = "Arshad Khan",

year = "2001",

month = apr,

day = "20",

doi = "10.1016/S0009-2614(01)00254-8",

language = "English (US)",

volume = "338",

pages = "201--207",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "2-3",

}

TY - JOUR

T1 - Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters

AU - Khan, Arshad

PY - 2001/4/20

Y1 - 2001/4/20

N2 - The MP2/6-31G*// HF/6-31G*, B3LYP/6-31G* level studies on NH4+(H2O)20 suggest that the cluster with a NH4+ ion in the dodecahedral cavity (isomer 1) has almost the same energy as the cluster with a NH4+ ion on the cage surface and a neutral water molecule in the cavity (isomer 2). The NH3(H2O)20H+ cluster (isomer 3) with a neutral NH3 molecule in the cavity and a hydronium ion on the surface is significantly less stable. These results are sharply different from those of (H2O)21H+ isomers in which hydronium ion is always on the cage surface [Chem. Phys. Lett. 319 (2000) 440] and a neutral water molecule in the cavity.

AB - The MP2/6-31G*// HF/6-31G*, B3LYP/6-31G* level studies on NH4+(H2O)20 suggest that the cluster with a NH4+ ion in the dodecahedral cavity (isomer 1) has almost the same energy as the cluster with a NH4+ ion on the cage surface and a neutral water molecule in the cavity (isomer 2). The NH3(H2O)20H+ cluster (isomer 3) with a neutral NH3 molecule in the cavity and a hydronium ion on the surface is significantly less stable. These results are sharply different from those of (H2O)21H+ isomers in which hydronium ion is always on the cage surface [Chem. Phys. Lett. 319 (2000) 440] and a neutral water molecule in the cavity.

UR - http://www.scopus.com/inward/record.url?scp=0001410890&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001410890&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(01)00254-8

DO - 10.1016/S0009-2614(01)00254-8

M3 - Article

AN - SCOPUS:0001410890

SN - 0009-2614

VL - 338

SP - 201

EP - 207

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2-3

ER -

Theoretical studies of NH₄⁺ (H₂O)₂₀ and NH₃(H₂O)₂₀H⁺ clusters

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this