Methylene excitation energies, transition probabilities, and frequency dependent polarizabilities

Jeffrey A. Nichols; Danny L. Yeager

doi:10.1016/0009-2614(81)85373-0

Methylene excitation energies, transition probabilities, and frequency dependent polarizabilities

Jeffrey A. Nichols
, Danny L. Yeager

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

12 Scopus citations

Abstract

The electronic structure of the low-lying valence states of the polyatomic free radical methylene (CH₂) is investigated at two different geometries using multiconfigurational self-consistent field (MC SCF) and multiconfigurational random phase approximation (MC TDHF MC RPA) techniques. Oscillator strengths and polarizabilities of CH₂ are also examined with the MC TDHF MC RPA.

Original language	English
Pages (from-to)	77-85
Number of pages	9
Journal	Chemical Physics Letters
Volume	84
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(81)85373-0
State	Published - Nov 15 1981
Externally published	Yes

Funding

We would E.!c~to thank the National Resourcef or Compufa~onC hemistry( NRCC) (Grant 79-1220) for computationasl upporta nd the Robert A. Welch Foundation( Grant A-730) for researchs upport.I n addition, we are gratefulf or the computationaal .ss~s-tanceo f Dr. HosungS un duzng the mitralp haseso f this research and to Professor Jack Simonsf or pro-mdmg heIpful c~mrne~õns this manuscript.

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10.1016/0009-2614(81)85373-0

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title = "Methylene excitation energies, transition probabilities, and frequency dependent polarizabilities",

abstract = "The electronic structure of the low-lying valence states of the polyatomic free radical methylene (CH2) is investigated at two different geometries using multiconfigurational self-consistent field (MC SCF) and multiconfigurational random phase approximation (MC TDHF MC RPA) techniques. Oscillator strengths and polarizabilities of CH2 are also examined with the MC TDHF MC RPA.",

author = "Nichols, \{Jeffrey A.\} and Yeager, \{Danny L.\}",

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doi = "10.1016/0009-2614(81)85373-0",

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T1 - Methylene excitation energies, transition probabilities, and frequency dependent polarizabilities

AU - Nichols, Jeffrey A.

AU - Yeager, Danny L.

PY - 1981/11/15

Y1 - 1981/11/15

N2 - The electronic structure of the low-lying valence states of the polyatomic free radical methylene (CH2) is investigated at two different geometries using multiconfigurational self-consistent field (MC SCF) and multiconfigurational random phase approximation (MC TDHF MC RPA) techniques. Oscillator strengths and polarizabilities of CH2 are also examined with the MC TDHF MC RPA.

AB - The electronic structure of the low-lying valence states of the polyatomic free radical methylene (CH2) is investigated at two different geometries using multiconfigurational self-consistent field (MC SCF) and multiconfigurational random phase approximation (MC TDHF MC RPA) techniques. Oscillator strengths and polarizabilities of CH2 are also examined with the MC TDHF MC RPA.

UR - https://www.scopus.com/pages/publications/49049145255

U2 - 10.1016/0009-2614(81)85373-0

DO - 10.1016/0009-2614(81)85373-0

M3 - Article

AN - SCOPUS:49049145255

SN - 0009-2614

VL - 84

SP - 77

EP - 85

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1

ER -

Methylene excitation energies, transition probabilities, and frequency dependent polarizabilities

Abstract

Funding

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