Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF

Sid Topiol; Mark A. Ratner; Jules W. Moskowitz

doi:10.1016/0009-2614(77)85255-X

Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF

Sid Topiol^*, Mark A. Ratner, Jules W. Moskowitz

^*Corresponding author for this work

Chemistry

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

14 Scopus citations

Abstract

The question of angular momentum dependence of pseudopotentials or use in molecular electronic structure calculations is investigated. It is found that for the HF molecule it is sufficient to cut off the pseudopotential on the F atom at l = 1 (l_max = l_core + 1).

Original language	English (US)
Pages (from-to)	256-259
Number of pages	4
Journal	Chemical Physics Letters
Volume	46
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(77)85255-X
State	Published - Mar 1 1977

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{8de62f82795d4c7098589e860f25996c,

title = "Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF",

abstract = "The question of angular momentum dependence of pseudopotentials or use in molecular electronic structure calculations is investigated. It is found that for the HF molecule it is sufficient to cut off the pseudopotential on the F atom at l = 1 (lmax = lcore + 1).",

author = "Sid Topiol and Ratner, {Mark A.} and Moskowitz, {Jules W.}",

year = "1977",

month = mar,

day = "1",

doi = "10.1016/0009-2614(77)85255-X",

language = "English (US)",

volume = "46",

pages = "256--259",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "2",

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TY - JOUR

T1 - Angular momentum dependence of pseudopotentials

T2 - calculation of the potential curve for HF

AU - Topiol, Sid

AU - Ratner, Mark A.

AU - Moskowitz, Jules W.

PY - 1977/3/1

Y1 - 1977/3/1

N2 - The question of angular momentum dependence of pseudopotentials or use in molecular electronic structure calculations is investigated. It is found that for the HF molecule it is sufficient to cut off the pseudopotential on the F atom at l = 1 (lmax = lcore + 1).

AB - The question of angular momentum dependence of pseudopotentials or use in molecular electronic structure calculations is investigated. It is found that for the HF molecule it is sufficient to cut off the pseudopotential on the F atom at l = 1 (lmax = lcore + 1).

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U2 - 10.1016/0009-2614(77)85255-X

DO - 10.1016/0009-2614(77)85255-X

M3 - Article

AN - SCOPUS:49449122762

SN - 0009-2614

VL - 46

SP - 256

EP - 259

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF

Abstract

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