Frequency-dependent hyperpolarizabilities of haloforms from ab initio SCF calculations

S. P. Karna, Michel Dupuis

Research output: Contribution to journalArticle

77 Citations (Scopus)

Abstract

Ab initio calculations of the frequency-dependent polarizabilities and first and second hyperpolarizabilities of the haloform series have been performed within the framework of the time-dependent coupled perturbed Hartree-Fock method. Dynamic polarizabilities show reasonably good agreement with available experimental data. The theoretical value of β(SHG) for CHF3 is in excellent agreement with the experiment gas phase data. A large discrepancy is noted between theory and experiment for the other molecules both for β and γ. For CHI3, the magnitude of γ and its dispersion are large, in accord with experiment.

Original languageEnglish
Pages (from-to)201-208
Number of pages8
JournalChemical Physics Letters
Volume171
Issue number3
DOIs
Publication statusPublished - Aug 3 1990

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self consistent fields
vapor phases
molecules
Experiments
Gases
Molecules
fluoroform

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Frequency-dependent hyperpolarizabilities of haloforms from ab initio SCF calculations. / Karna, S. P.; Dupuis, Michel.

In: Chemical Physics Letters, Vol. 171, No. 3, 03.08.1990, p. 201-208.

Research output: Contribution to journalArticle

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AB - Ab initio calculations of the frequency-dependent polarizabilities and first and second hyperpolarizabilities of the haloform series have been performed within the framework of the time-dependent coupled perturbed Hartree-Fock method. Dynamic polarizabilities show reasonably good agreement with available experimental data. The theoretical value of β(SHG) for CHF3 is in excellent agreement with the experiment gas phase data. A large discrepancy is noted between theory and experiment for the other molecules both for β and γ. For CHI3, the magnitude of γ and its dispersion are large, in accord with experiment.

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