Simulation of Ã1B1→X̃1A1CF2single vibronic level emissions: Including anharmonic and Duschinsky effects

Foo Tim Chau; John M. Dyke; Edmond P.F. Lee; Kam Wah Mok

doi:10.1063/1.1398103

Simulation of Ã¹B₁→X̃¹A₁CF₂single vibronic level emissions: Including anharmonic and Duschinsky effects

Foo Tim Chau
, John M. Dyke
, Edmond P.F. Lee
, Kam Wah Mok

Research output: Journal article publication › Journal article › Academic research › peer-review

44 Citations (Scopus)

Abstract

Following preliminary work on the spectral simulations of Ã→X̃ CF2single vibronic level (SVL) emissions, the harmonic oscillator model was replaced with an anharmonic model. Simulated spectra which include anharmonicity were obtained. Furthermore, it was observed that the CASSCF/MRCI/aug-cc-pVQZ(no g) and RCCSD(T)/aug-cc-pVQZ PEFs employed in the calculations are also of a higher level than the MP2/6-33+G(2df) and CASSCF/6-31G* calculations.

Original language	English
Pages (from-to)	5816-5822
Number of pages	7
Journal	Journal of Chemical Physics
Volume	115
Issue number	13
DOIs	https://doi.org/10.1063/1.1398103
Publication status	Published - 1 Oct 2001

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1398103

http://hdl.handle.net/10397/5098

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title = "Simulation of {\~A}1B1→{\~X}1A1CF2single vibronic level emissions: Including anharmonic and Duschinsky effects",

abstract = "Following preliminary work on the spectral simulations of {\~A}→{\~X} CF2single vibronic level (SVL) emissions, the harmonic oscillator model was replaced with an anharmonic model. Simulated spectra which include anharmonicity were obtained. Furthermore, it was observed that the CASSCF/MRCI/aug-cc-pVQZ(no g) and RCCSD(T)/aug-cc-pVQZ PEFs employed in the calculations are also of a higher level than the MP2/6-33+G(2df) and CASSCF/6-31G* calculations.",

author = "Chau, \{Foo Tim\} and Dyke, \{John M.\} and Lee, \{Edmond P.F.\} and Mok, \{Kam Wah\}",

year = "2001",

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AU - Chau, Foo Tim

AU - Dyke, John M.

AU - Lee, Edmond P.F.

AU - Mok, Kam Wah

PY - 2001/10/1

Y1 - 2001/10/1

N2 - Following preliminary work on the spectral simulations of Ã→X̃ CF2single vibronic level (SVL) emissions, the harmonic oscillator model was replaced with an anharmonic model. Simulated spectra which include anharmonicity were obtained. Furthermore, it was observed that the CASSCF/MRCI/aug-cc-pVQZ(no g) and RCCSD(T)/aug-cc-pVQZ PEFs employed in the calculations are also of a higher level than the MP2/6-33+G(2df) and CASSCF/6-31G* calculations.

AB - Following preliminary work on the spectral simulations of Ã→X̃ CF2single vibronic level (SVL) emissions, the harmonic oscillator model was replaced with an anharmonic model. Simulated spectra which include anharmonicity were obtained. Furthermore, it was observed that the CASSCF/MRCI/aug-cc-pVQZ(no g) and RCCSD(T)/aug-cc-pVQZ PEFs employed in the calculations are also of a higher level than the MP2/6-33+G(2df) and CASSCF/6-31G* calculations.

UR - https://www.scopus.com/pages/publications/0035473866

U2 - 10.1063/1.1398103

DO - 10.1063/1.1398103

M3 - Journal article

SN - 0021-9606

VL - 115

SP - 5816

EP - 5822

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 13

ER -

Simulation of Ã¹B₁→X̃¹A₁CF₂single vibronic level emissions: Including anharmonic and Duschinsky effects

Abstract

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