The structure and bonding of Li3H ion-pair states

J. A. Montgomery; H. H. Michels; O. F. Güner; K. Lammertsma

doi:10.1016/S0009-2614(89)87076-9

The structure and bonding of Li₃H ion-pair states

J. A. Montgomery
, H. H. Michels
, O. F. Güner
, K. Lammertsma

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

7 Citations (Scopus)

Abstract

Ab initio calculations on Li₃H ion-pair states and a topological analysis of the charge density of the resulting optimized structures are reported. The global Li₃H minimum is a planar C_2v structure with H^- -Li⁺₃ ion-pair character. The pyramidal C_3v structure, which is 21.5 kcal/mol higher in energy (MP2/6-311 + + G^**), Although vibrational analysis indicates this structure to be a true minimum on the potential energy surface, inclusion of the vibrational zero-point energy makes the thermodynamic stability of this structure questionable.

Original language	English
Pages (from-to)	291-295
Number of pages	5
Journal	Chemical Physics Letters
Volume	161
Issue number	3
DOIs	https://doi.org/10.1016/S0009-2614(89)87076-9
Publication status	Published - 15 Sept 1989
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(89)87076-9

Cite this

@article{5827a63f33924d0e891f785a7b5a594a,

title = "The structure and bonding of Li3H ion-pair states",

abstract = "Ab initio calculations on Li3H ion-pair states and a topological analysis of the charge density of the resulting optimized structures are reported. The global Li3H minimum is a planar C2v structure with H- -Li+3 ion-pair character. The pyramidal C3v structure, which is 21.5 kcal/mol higher in energy (MP2/6-311 + + G**), Although vibrational analysis indicates this structure to be a true minimum on the potential energy surface, inclusion of the vibrational zero-point energy makes the thermodynamic stability of this structure questionable.",

author = "Montgomery, \{J. A.\} and Michels, \{H. H.\} and G{\"u}ner, \{O. F.\} and K. Lammertsma",

year = "1989",

month = sep,

day = "15",

doi = "10.1016/S0009-2614(89)87076-9",

language = "English",

volume = "161",

pages = "291--295",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "3",

}

TY - JOUR

T1 - The structure and bonding of Li3H ion-pair states

AU - Montgomery, J. A.

AU - Michels, H. H.

AU - Güner, O. F.

AU - Lammertsma, K.

PY - 1989/9/15

Y1 - 1989/9/15

N2 - Ab initio calculations on Li3H ion-pair states and a topological analysis of the charge density of the resulting optimized structures are reported. The global Li3H minimum is a planar C2v structure with H- -Li+3 ion-pair character. The pyramidal C3v structure, which is 21.5 kcal/mol higher in energy (MP2/6-311 + + G**), Although vibrational analysis indicates this structure to be a true minimum on the potential energy surface, inclusion of the vibrational zero-point energy makes the thermodynamic stability of this structure questionable.

AB - Ab initio calculations on Li3H ion-pair states and a topological analysis of the charge density of the resulting optimized structures are reported. The global Li3H minimum is a planar C2v structure with H- -Li+3 ion-pair character. The pyramidal C3v structure, which is 21.5 kcal/mol higher in energy (MP2/6-311 + + G**), Although vibrational analysis indicates this structure to be a true minimum on the potential energy surface, inclusion of the vibrational zero-point energy makes the thermodynamic stability of this structure questionable.

UR - https://www.scopus.com/pages/publications/45249130029

U2 - 10.1016/S0009-2614(89)87076-9

DO - 10.1016/S0009-2614(89)87076-9

M3 - Article

AN - SCOPUS:45249130029

SN - 0009-2614

VL - 161

SP - 291

EP - 295

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

The structure and bonding of Li₃H ion-pair states

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this