MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF LI-2(-)

B  PETCH; D L  COOPER; J  GERRATT; P B  KARADAKOV; M  RAIMONDI

MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF LI-2(-)

B PETCH, D L COOPER, J GERRATT, P B KARADAKOV, M RAIMONDI

Chemistry

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

Abstract

Ab initio calculations based on spin-coupled (SC) theory are used to investigate the electronic structure of the attractive X(2) Sigma(u)(+) ground state of the Li-2(-) anion, which is stable with respect to detachment of an electron. The single-configuration SC wavefunction dominates a subsequent multi-configuration calculation. The resulting potential-energy curve resembles closely those obtained from elaborate configuration interaction calculations. The SC wavefunction provides a simple, but accurate, description of the correlated electronic motion in this molecule. Topological analysis of the total electron density reveals a non-nuclear attractor at the midpoint.

Original language	English
Pages (from-to)	3751-3754
Number of pages	4
Journal	JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
Volume	91
Issue number	21
Publication status	Published - 7 Nov 1995

Keywords

NONNUCLEAR ATTRACTORS
ELECTRONIC-STRUCTURE
ANION
LI2

Cite this

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title = "MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF LI-2(-)",

abstract = "Ab initio calculations based on spin-coupled (SC) theory are used to investigate the electronic structure of the attractive X(2) Sigma(u)(+) ground state of the Li-2(-) anion, which is stable with respect to detachment of an electron. The single-configuration SC wavefunction dominates a subsequent multi-configuration calculation. The resulting potential-energy curve resembles closely those obtained from elaborate configuration interaction calculations. The SC wavefunction provides a simple, but accurate, description of the correlated electronic motion in this molecule. Topological analysis of the total electron density reveals a non-nuclear attractor at the midpoint.",

keywords = "NONNUCLEAR ATTRACTORS, ELECTRONIC-STRUCTURE, ANION, LI2",

author = "B PETCH and COOPER, {D L} and J GERRATT and KARADAKOV, {P B} and M RAIMONDI",

year = "1995",

month = nov,

day = "7",

language = "English",

volume = "91",

pages = "3751--3754",

journal = "JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS",

issn = "0956-5000",

publisher = "The Royal Society of Chemistry",

number = "21",

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TY - JOUR

T1 - MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF LI-2(-)

AU - PETCH, B

AU - COOPER, D L

AU - GERRATT, J

AU - KARADAKOV, P B

AU - RAIMONDI, M

PY - 1995/11/7

Y1 - 1995/11/7

N2 - Ab initio calculations based on spin-coupled (SC) theory are used to investigate the electronic structure of the attractive X(2) Sigma(u)(+) ground state of the Li-2(-) anion, which is stable with respect to detachment of an electron. The single-configuration SC wavefunction dominates a subsequent multi-configuration calculation. The resulting potential-energy curve resembles closely those obtained from elaborate configuration interaction calculations. The SC wavefunction provides a simple, but accurate, description of the correlated electronic motion in this molecule. Topological analysis of the total electron density reveals a non-nuclear attractor at the midpoint.

AB - Ab initio calculations based on spin-coupled (SC) theory are used to investigate the electronic structure of the attractive X(2) Sigma(u)(+) ground state of the Li-2(-) anion, which is stable with respect to detachment of an electron. The single-configuration SC wavefunction dominates a subsequent multi-configuration calculation. The resulting potential-energy curve resembles closely those obtained from elaborate configuration interaction calculations. The SC wavefunction provides a simple, but accurate, description of the correlated electronic motion in this molecule. Topological analysis of the total electron density reveals a non-nuclear attractor at the midpoint.

KW - NONNUCLEAR ATTRACTORS

KW - ELECTRONIC-STRUCTURE

KW - ANION

KW - LI2

M3 - Article

SN - 0956-5000

VL - 91

SP - 3751

EP - 3754

JO - JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS

JF - JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS

IS - 21

ER -