Reexamination of the structures and energies of Li2C 2 and Li4C4

Sang Yeon Lee; Bong Hyun Boo; Heun Kag Kang; Dongeun Kang; Ken Judai; Junichi Nishijo; Nobuyuki Nishi

doi:10.1016/j.cplett.2005.05.123

Reexamination of the structures and energies of Li₂C ₂ and Li₄C₄

Sang Yeon Lee
, Bong Hyun Boo
, Heun Kag Kang
, Dongeun Kang
, Ken Judai
, Junichi Nishijo
, Nobuyuki Nishi

Department of Applied Chemistry

Chungnam National University
National Institutes of Natural Sciences - Institute for Molecular Science

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

7 Scopus citations

Abstract

The structures and energies of Li₂C₂ and Li ₄C₄ have been reexamined by DFT and MP2 methods using a variety of basis sets of 6-311+G(3df) and cc-pVXZ(X = T,Q,5). Two low-lying isomers are found as the local minima on the potential energy surfaces of Li₄C₄. The lowest energy structure is shown to be multiply bridged D_2h form. A newly found quadruply bridged C _i form is found to be a local minimum, lying in energy above D _2h form by 22 kJ/mol in the energy. Also the energetics of high-lying isomers such as tetralithiotetrahedrane isomers were evaluated and discussed.

Original language	English
Pages (from-to)	484-491
Number of pages	8
Journal	Chemical Physics Letters
Volume	411
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.05.123
State	Published - 15 Aug 2005

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10.1016/j.cplett.2005.05.123

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title = "Reexamination of the structures and energies of Li2C 2 and Li4C4",

abstract = "The structures and energies of Li2C2 and Li 4C4 have been reexamined by DFT and MP2 methods using a variety of basis sets of 6-311+G(3df) and cc-pVXZ(X = T,Q,5). Two low-lying isomers are found as the local minima on the potential energy surfaces of Li4C4. The lowest energy structure is shown to be multiply bridged D2h form. A newly found quadruply bridged C i form is found to be a local minimum, lying in energy above D 2h form by 22 kJ/mol in the energy. Also the energetics of high-lying isomers such as tetralithiotetrahedrane isomers were evaluated and discussed.",

author = "Lee, \{Sang Yeon\} and Boo, \{Bong Hyun\} and Kang, \{Heun Kag\} and Dongeun Kang and Ken Judai and Junichi Nishijo and Nobuyuki Nishi",

year = "2005",

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doi = "10.1016/j.cplett.2005.05.123",

language = "English",

volume = "411",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Reexamination of the structures and energies of Li2C 2 and Li4C4

AU - Lee, Sang Yeon

AU - Boo, Bong Hyun

AU - Kang, Heun Kag

AU - Kang, Dongeun

AU - Judai, Ken

AU - Nishijo, Junichi

AU - Nishi, Nobuyuki

PY - 2005/8/15

Y1 - 2005/8/15

N2 - The structures and energies of Li2C2 and Li 4C4 have been reexamined by DFT and MP2 methods using a variety of basis sets of 6-311+G(3df) and cc-pVXZ(X = T,Q,5). Two low-lying isomers are found as the local minima on the potential energy surfaces of Li4C4. The lowest energy structure is shown to be multiply bridged D2h form. A newly found quadruply bridged C i form is found to be a local minimum, lying in energy above D 2h form by 22 kJ/mol in the energy. Also the energetics of high-lying isomers such as tetralithiotetrahedrane isomers were evaluated and discussed.

AB - The structures and energies of Li2C2 and Li 4C4 have been reexamined by DFT and MP2 methods using a variety of basis sets of 6-311+G(3df) and cc-pVXZ(X = T,Q,5). Two low-lying isomers are found as the local minima on the potential energy surfaces of Li4C4. The lowest energy structure is shown to be multiply bridged D2h form. A newly found quadruply bridged C i form is found to be a local minimum, lying in energy above D 2h form by 22 kJ/mol in the energy. Also the energetics of high-lying isomers such as tetralithiotetrahedrane isomers were evaluated and discussed.

UR - https://www.scopus.com/pages/publications/22944454495

U2 - 10.1016/j.cplett.2005.05.123

DO - 10.1016/j.cplett.2005.05.123

M3 - Article

AN - SCOPUS:22944454495

SN - 0009-2614

VL - 411

SP - 484

EP - 491

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Reexamination of the structures and energies of Li₂C ₂ and Li₄C₄

Abstract

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