Atomic and molecular quantum mechanics by the path integral molecular dynamics method

Dafna Scharf; Joshua Jortner; Uzi Landman

doi:10.1016/0009-2614(86)80247-0

Atomic and molecular quantum mechanics by the path integral molecular dynamics method

Dafna Scharf^*
, Joshua Jortner
, Uzi Landman

^*Corresponding author for this work

School of Chemistry

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

11 Scopus citations

Abstract

The quantum path integral molecular dynamics method was applied to studies of excess electron localization by a Na⁺ ion and by a NaCl molecule. Spatial and energetic characterization of the ground state of the excess electron compare favorably with results of model potential calculations for Na and with SCF Cl calculations for NaCl^-.

Original language	English
Pages (from-to)	504-510
Number of pages	7
Journal	Chemical Physics Letters
Volume	130
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(86)80247-0
State	Published - 24 Oct 1986

Access to Document

10.1016/0009-2614(86)80247-0

Cite this

@article{986a8b9390124823979555e29376f8ea,

title = "Atomic and molecular quantum mechanics by the path integral molecular dynamics method",

abstract = "The quantum path integral molecular dynamics method was applied to studies of excess electron localization by a Na+ ion and by a NaCl molecule. Spatial and energetic characterization of the ground state of the excess electron compare favorably with results of model potential calculations for Na and with SCF Cl calculations for NaCl-.",

author = "Dafna Scharf and Joshua Jortner and Uzi Landman",

year = "1986",

month = oct,

day = "24",

doi = "10.1016/0009-2614(86)80247-0",

language = "אנגלית",

volume = "130",

pages = "504--510",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "6",

}

TY - JOUR

T1 - Atomic and molecular quantum mechanics by the path integral molecular dynamics method

AU - Scharf, Dafna

AU - Jortner, Joshua

AU - Landman, Uzi

PY - 1986/10/24

Y1 - 1986/10/24

N2 - The quantum path integral molecular dynamics method was applied to studies of excess electron localization by a Na+ ion and by a NaCl molecule. Spatial and energetic characterization of the ground state of the excess electron compare favorably with results of model potential calculations for Na and with SCF Cl calculations for NaCl-.

AB - The quantum path integral molecular dynamics method was applied to studies of excess electron localization by a Na+ ion and by a NaCl molecule. Spatial and energetic characterization of the ground state of the excess electron compare favorably with results of model potential calculations for Na and with SCF Cl calculations for NaCl-.

UR - https://www.scopus.com/pages/publications/46149134738

U2 - 10.1016/0009-2614(86)80247-0

DO - 10.1016/0009-2614(86)80247-0

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

AN - SCOPUS:46149134738

SN - 0009-2614

VL - 130

SP - 504

EP - 510

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

Atomic and molecular quantum mechanics by the path integral molecular dynamics method

Abstract

Access to Document

Other files and links

Fingerprint

Cite this