Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD

Sergiy Bubin; Ludwik Adamowicz

doi:10.1063/1.1786580

Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD

Sergiy Bubin
, Ludwik Adamowicz

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

45 Scopus citations

Abstract

A complete nonrelativistic Hamiltonians for the LiH and LiD systems was investigated. The adiabatic electron affinities of LiH and LiD were 0.342±0.012 eV for the former and 0.337±0.012 eV for the latter system. The ground state noadiabatic wave functions were optimized for the systems expanding them in terms of n-particles explicity. With 3600 functions in the expansion the lowest ever ground state energies of LiH, LiD, LiH ^- and LiH ^- were obtained.

Original language	English (US)
Pages (from-to)	6249-6253
Number of pages	5
Journal	Journal of Chemical Physics
Volume	121
Issue number	13
DOIs	https://doi.org/10.1063/1.1786580
State	Published - Oct 1 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.1786580

Cite this

@article{777d72545df34209900451f45a7277fe,

title = "Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD",

abstract = "A complete nonrelativistic Hamiltonians for the LiH and LiD systems was investigated. The adiabatic electron affinities of LiH and LiD were 0.342±0.012 eV for the former and 0.337±0.012 eV for the latter system. The ground state noadiabatic wave functions were optimized for the systems expanding them in terms of n-particles explicity. With 3600 functions in the expansion the lowest ever ground state energies of LiH, LiD, LiH - and LiH - were obtained.",

author = "Sergiy Bubin and Ludwik Adamowicz",

year = "2004",

month = oct,

day = "1",

doi = "10.1063/1.1786580",

language = "English (US)",

volume = "121",

pages = "6249--6253",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "13",

}

TY - JOUR

T1 - Nonrelativistic molecular quantum mechanics without approximations

T2 - Electron affinities of LiH and LiD

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

PY - 2004/10/1

Y1 - 2004/10/1

N2 - A complete nonrelativistic Hamiltonians for the LiH and LiD systems was investigated. The adiabatic electron affinities of LiH and LiD were 0.342±0.012 eV for the former and 0.337±0.012 eV for the latter system. The ground state noadiabatic wave functions were optimized for the systems expanding them in terms of n-particles explicity. With 3600 functions in the expansion the lowest ever ground state energies of LiH, LiD, LiH - and LiH - were obtained.

AB - A complete nonrelativistic Hamiltonians for the LiH and LiD systems was investigated. The adiabatic electron affinities of LiH and LiD were 0.342±0.012 eV for the former and 0.337±0.012 eV for the latter system. The ground state noadiabatic wave functions were optimized for the systems expanding them in terms of n-particles explicity. With 3600 functions in the expansion the lowest ever ground state energies of LiH, LiD, LiH - and LiH - were obtained.

UR - https://www.scopus.com/pages/publications/7044247466

UR - https://www.scopus.com/pages/publications/7044247466#tab=citedBy

U2 - 10.1063/1.1786580

DO - 10.1063/1.1786580

M3 - Article

C2 - 15446917

AN - SCOPUS:7044247466

SN - 0021-9606

VL - 121

SP - 6249

EP - 6253

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 13

ER -

Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this