Alkali oxides. Analysis of bonding and explanation of the reversal in ordering of the 2Π and 2Σ+ states

Janet N. Allison; Robert J. Cave; William A. Goddard

doi:10.1021/j150650a049

Alkali oxides. Analysis of bonding and explanation of the reversal in ordering of the ²Π and ²Σ⁺ states

Janet N. Allison
, Robert J. Cave
, William A. Goddard

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

Abstract

We analyze the bonding in alkali oxides, MO, for M = Li, Na, K, Rb, and Cs. Using ab initio correlated wave functions we find that the ground state is ²Π for M = Li, Na, and K and that the ground state is ²Sigma;⁺ for M = Rb and Cs. The origin of this effect is explained.

Original language	English
Pages (from-to)	1262-1268
Number of pages	7
Journal	Journal of Physical Chemistry
Volume	88
Issue number	6
DOIs	https://doi.org/10.1021/j150650a049
Publication status	Published - 1 Jan 1984
Externally published	Yes

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title = "Alkali oxides. Analysis of bonding and explanation of the reversal in ordering of the 2Π and 2Σ+ states",

abstract = "We analyze the bonding in alkali oxides, MO, for M = Li, Na, K, Rb, and Cs. Using ab initio correlated wave functions we find that the ground state is 2Π for M = Li, Na, and K and that the ground state is 2Sigma;+ for M = Rb and Cs. The origin of this effect is explained.",

author = "Allison, \{Janet N.\} and Cave, \{Robert J.\} and Goddard, \{William A.\}",

year = "1984",

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doi = "10.1021/j150650a049",

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pages = "1262--1268",

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T1 - Alkali oxides. Analysis of bonding and explanation of the reversal in ordering of the 2Π and 2Σ+ states

AU - Allison, Janet N.

AU - Cave, Robert J.

AU - Goddard, William A.

PY - 1984/1/1

Y1 - 1984/1/1

N2 - We analyze the bonding in alkali oxides, MO, for M = Li, Na, K, Rb, and Cs. Using ab initio correlated wave functions we find that the ground state is 2Π for M = Li, Na, and K and that the ground state is 2Sigma;+ for M = Rb and Cs. The origin of this effect is explained.

AB - We analyze the bonding in alkali oxides, MO, for M = Li, Na, K, Rb, and Cs. Using ab initio correlated wave functions we find that the ground state is 2Π for M = Li, Na, and K and that the ground state is 2Sigma;+ for M = Rb and Cs. The origin of this effect is explained.

UR - https://www.scopus.com/pages/publications/0000041707

U2 - 10.1021/j150650a049

DO - 10.1021/j150650a049

M3 - Article

AN - SCOPUS:0000041707

SN - 0022-3654

VL - 88

SP - 1262

EP - 1268

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 6

ER -

Alkali oxides. Analysis of bonding and explanation of the reversal in ordering of the ²Π and ²Σ⁺ states

Abstract

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