The valence bond Aufbau principle for molecular excited states

David L. Huestis; William A. Goddard

doi:10.1016/0009-2614(72)80481-0

The valence bond Aufbau principle for molecular excited states

David L. Huestis
, William A. Goddard

California Institute of Technology

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

Abstract

A modified Aufbau principle for the excited states of molecules is presented. This principle is based on generalized valence bond orbitals (with spatial projection) rather than the traditional molecular orbitals. The excited orbital is modeled after the series of one-electron heteronuclear diatomic molecules. These ideas are illustrated for the case of the excited ^1,3Σ⁺ states of H₂.

Original language	English
Pages (from-to)	157-163
Number of pages	7
Journal	Chemical Physics Letters
Volume	16
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(72)80481-0
Publication status	Published - 15 Sept 1972
Externally published	Yes

Access to Document

10.1016/0009-2614(72)80481-0

Cite this

@article{11012dab16f84e02a4739ad3f7304bf9,

title = "The valence bond Aufbau principle for molecular excited states",

abstract = "A modified Aufbau principle for the excited states of molecules is presented. This principle is based on generalized valence bond orbitals (with spatial projection) rather than the traditional molecular orbitals. The excited orbital is modeled after the series of one-electron heteronuclear diatomic molecules. These ideas are illustrated for the case of the excited 1,3Σ+ states of H2.",

author = "Huestis, \{David L.\} and Goddard, \{William A.\}",

year = "1972",

month = sep,

day = "15",

doi = "10.1016/0009-2614(72)80481-0",

language = "English",

volume = "16",

pages = "157--163",

journal = "Chemical Physics Letters",

issn = "0009-2614",

number = "1",

}

TY - JOUR

T1 - The valence bond Aufbau principle for molecular excited states

AU - Huestis, David L.

AU - Goddard, William A.

PY - 1972/9/15

Y1 - 1972/9/15

N2 - A modified Aufbau principle for the excited states of molecules is presented. This principle is based on generalized valence bond orbitals (with spatial projection) rather than the traditional molecular orbitals. The excited orbital is modeled after the series of one-electron heteronuclear diatomic molecules. These ideas are illustrated for the case of the excited 1,3Σ+ states of H2.

AB - A modified Aufbau principle for the excited states of molecules is presented. This principle is based on generalized valence bond orbitals (with spatial projection) rather than the traditional molecular orbitals. The excited orbital is modeled after the series of one-electron heteronuclear diatomic molecules. These ideas are illustrated for the case of the excited 1,3Σ+ states of H2.

UR - https://www.scopus.com/pages/publications/49649145308

U2 - 10.1016/0009-2614(72)80481-0

DO - 10.1016/0009-2614(72)80481-0

M3 - Article

AN - SCOPUS:49649145308

SN - 0009-2614

VL - 16

SP - 157

EP - 163

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1

ER -

The valence bond Aufbau principle for molecular excited states

Abstract

Access to Document

Other files and links

Fingerprint

Cite this