The hyperpolarizability of molecular oxygen

Yi Luo; Hans Ågren; Boris Minaev; Poul Jørgensen

doi:10.1016/0166-1280(94)04095-A

The hyperpolarizability of molecular oxygen

Yi Luo
, Hans Ågren^*
, Boris Minaev
, Poul Jørgensen

^*Corresponding author for this work

Linköping University
Aarhus University

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

16 Scopus citations

Abstract

The static-and frequency-dependent dipole second hyperpolarizabilities γ of O₂ are calculated by means of quadratic response theory and multi-configuration self-consistent field wavefunctions. It is demonstrated that the O₂ molecule presents some unusual and difficult features in the description of its hyperpolarizability, which can be derived from the extreme role of electron correlation.

Original language	English
Pages (from-to)	61-67
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	336
Issue number	1
DOIs	https://doi.org/10.1016/0166-1280(94)04095-A
State	Published - 20 Jun 1995
Externally published	Yes

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10.1016/0166-1280(94)04095-A

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title = "The hyperpolarizability of molecular oxygen",

abstract = "The static-and frequency-dependent dipole second hyperpolarizabilities γ of O2 are calculated by means of quadratic response theory and multi-configuration self-consistent field wavefunctions. It is demonstrated that the O2 molecule presents some unusual and difficult features in the description of its hyperpolarizability, which can be derived from the extreme role of electron correlation.",

author = "Yi Luo and Hans {\AA}gren and Boris Minaev and Poul J{\o}rgensen",

year = "1995",

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AU - Luo, Yi

AU - Ågren, Hans

AU - Minaev, Boris

AU - Jørgensen, Poul

PY - 1995/6/20

Y1 - 1995/6/20

N2 - The static-and frequency-dependent dipole second hyperpolarizabilities γ of O2 are calculated by means of quadratic response theory and multi-configuration self-consistent field wavefunctions. It is demonstrated that the O2 molecule presents some unusual and difficult features in the description of its hyperpolarizability, which can be derived from the extreme role of electron correlation.

AB - The static-and frequency-dependent dipole second hyperpolarizabilities γ of O2 are calculated by means of quadratic response theory and multi-configuration self-consistent field wavefunctions. It is demonstrated that the O2 molecule presents some unusual and difficult features in the description of its hyperpolarizability, which can be derived from the extreme role of electron correlation.

UR - https://www.scopus.com/pages/publications/22244448851

U2 - 10.1016/0166-1280(94)04095-A

DO - 10.1016/0166-1280(94)04095-A

M3 - 文章

AN - SCOPUS:22244448851

SN - 0166-1280

VL - 336

SP - 61

EP - 67

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1

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The hyperpolarizability of molecular oxygen

Abstract

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