Generalized Valence Bond Description of Simple Alkanes, Ethylene, and Acetylene11

P. Jeffrey Hay; William J. Hunt; William A. Goddard

doi:10.1021/ja00779a002

Generalized Valence Bond Description of Simple Alkanes, Ethylene, and Acetylene¹¹

P. Jeffrey Hay
, William J. Hunt
, William A. Goddard

California Institute of Technology

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

Abstract

Generalized valence bond wave functions are reported for CH, CH₂, CH₃, CH₄, C₂, C₂H₂, C₂H₄, C₂H₆, and C₃H₆. These wave functions have the form of valence bond wave functions except that the orbitals are solved for self-consistently (as with Hartree–Fock wave functions). General characteristics of these wave functions are discussed.

Original language	English
Pages (from-to)	8293-8301
Number of pages	9
Journal	Journal of the American Chemical Society
Volume	94
Issue number	24
DOIs	https://doi.org/10.1021/ja00779a002
Publication status	Published - 1 Nov 1972
Externally published	Yes

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@article{4b718a13e7d144e8939342aa85f0f586,

title = "Generalized Valence Bond Description of Simple Alkanes, Ethylene, and Acetylene11",

abstract = "Generalized valence bond wave functions are reported for CH, CH2, CH3, CH4, C2, C2H2, C2H4, C2H6, and C3H6. These wave functions have the form of valence bond wave functions except that the orbitals are solved for self-consistently (as with Hartree–Fock wave functions). General characteristics of these wave functions are discussed.",

author = "Hay, \{P. Jeffrey\} and Hunt, \{William J.\} and Goddard, \{William A.\}",

year = "1972",

month = nov,

day = "1",

doi = "10.1021/ja00779a002",

language = "English",

volume = "94",

pages = "8293--8301",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

number = "24",

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T1 - Generalized Valence Bond Description of Simple Alkanes, Ethylene, and Acetylene11

AU - Hay, P. Jeffrey

AU - Hunt, William J.

AU - Goddard, William A.

PY - 1972/11/1

Y1 - 1972/11/1

N2 - Generalized valence bond wave functions are reported for CH, CH2, CH3, CH4, C2, C2H2, C2H4, C2H6, and C3H6. These wave functions have the form of valence bond wave functions except that the orbitals are solved for self-consistently (as with Hartree–Fock wave functions). General characteristics of these wave functions are discussed.

AB - Generalized valence bond wave functions are reported for CH, CH2, CH3, CH4, C2, C2H2, C2H4, C2H6, and C3H6. These wave functions have the form of valence bond wave functions except that the orbitals are solved for self-consistently (as with Hartree–Fock wave functions). General characteristics of these wave functions are discussed.

U2 - 10.1021/ja00779a002

DO - 10.1021/ja00779a002

M3 - Article

AN - SCOPUS:0001299010

SN - 0002-7863

VL - 94

SP - 8293

EP - 8301

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 24

ER -

Generalized Valence Bond Description of Simple Alkanes, Ethylene, and Acetylene11

Abstract

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Generalized Valence Bond Description of Simple Alkanes, Ethylene, and Acetylene¹¹