Fe and Ni AB initio effective potentials for use in molecular calculations

C. F. Melius; B. D. Olafson; W. A. Goddard

doi:10.1016/0009-2614(74)80079-5

Fe and Ni AB initio effective potentials for use in molecular calculations

C. F. Melius
, B. D. Olafson
, W. A. Goddard

Sandia National Laboratories, New Mexico
Arthur Amos Noyes Laboratory of Chemical Physics3 3 Contribution No. 5134.
California Institute of Technology

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

154 Citations (Scopus)

Abstract

We present effective potentials to replace the Ar core electrons of Fe and Ni. These effective potentials are obtained from ab initio ground state wavefunctions of Fe and Ni and are tested by comparing with ab initio SCF calculations for excited states of Fe, Fe⁺, Fe²⁺, Fe³⁺, Ni, Ni⁺, Ni²⁺, and the FeH⁺ molecule.

Original language	English
Pages (from-to)	457-462
Number of pages	6
Journal	Chemical Physics Letters
Volume	28
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(74)80079-5
Publication status	Published - 15 Oct 1974
Externally published	Yes

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title = "Fe and Ni AB initio effective potentials for use in molecular calculations",

abstract = "We present effective potentials to replace the Ar core electrons of Fe and Ni. These effective potentials are obtained from ab initio ground state wavefunctions of Fe and Ni and are tested by comparing with ab initio SCF calculations for excited states of Fe, Fe+, Fe2+, Fe3+, Ni, Ni+, Ni2+, and the FeH+ molecule.",

author = "Melius, \{C. F.\} and Olafson, \{B. D.\} and Goddard, \{W. A.\}",

year = "1974",

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doi = "10.1016/0009-2614(74)80079-5",

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TY - JOUR

T1 - Fe and Ni AB initio effective potentials for use in molecular calculations

AU - Melius, C. F.

AU - Olafson, B. D.

AU - Goddard, W. A.

PY - 1974/10/15

Y1 - 1974/10/15

N2 - We present effective potentials to replace the Ar core electrons of Fe and Ni. These effective potentials are obtained from ab initio ground state wavefunctions of Fe and Ni and are tested by comparing with ab initio SCF calculations for excited states of Fe, Fe+, Fe2+, Fe3+, Ni, Ni+, Ni2+, and the FeH+ molecule.

AB - We present effective potentials to replace the Ar core electrons of Fe and Ni. These effective potentials are obtained from ab initio ground state wavefunctions of Fe and Ni and are tested by comparing with ab initio SCF calculations for excited states of Fe, Fe+, Fe2+, Fe3+, Ni, Ni+, Ni2+, and the FeH+ molecule.

U2 - 10.1016/0009-2614(74)80079-5

DO - 10.1016/0009-2614(74)80079-5

M3 - Article

AN - SCOPUS:0001142311

SN - 0009-2614

VL - 28

SP - 457

EP - 462

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4

ER -

Fe and Ni AB initio effective potentials for use in molecular calculations

Abstract

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