Potential energy functions of the X [sup 2]B[sub 1], Ã [sup 2]B[sub 2], B [sup 2]A[sub 1], and C [sup 2]A[sub 2] states of Cl[sub 2]O[sup +] and the X [sup 1]A[sub 1] state of Cl[sub 2]O: Franck–Condon simulations of photoelectron bands of Cl2O which include anharmonicity

Ab initio calculations and Franck-Condon simulation of the absorption spectra of GeCl2 including anharmonicity

Mok, Daniel K. W.
Chau, Foo-tim
Lee, Edmond P. F.
Dyke, John M.

April 2005

Geometrical parameters, vibrational frequencies and relative electronic energies of the X(-1)A(1), a...

Analysis of bound-free fluorescence and improved characterization of the electronic and spectroscopic properties of the 11? u + state of Cl2

Woermer, J.
Moeller, Thomas
Stapelfeldt, J.
Zimmerer, G.
Haaks, D.
Kampf, S.
Calve, J.
Castex, M. C.

January 1988

Synchrotron radiation is used to selectively excite the chlorine molecule in the VUV spectral range....

Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects

Liang, J
Li, HY
李海洋
李海洋

July 2005

A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effect...

Potential energy functions of the X˜²B₁, Ã²B₂, B˜²A₁, and C˜²A₂ states of Cl₂O⁺ and the X˜¹A₁ state of Cl₂O : Franck-Condon simulations of photoelectron bands of Cl₂O which include anharmonicity

Chau, FT
Dyke, JM
Lee, EPF
Mok, DKW

March 2003

(See Article file for details of the abstract.)Department of Applied Biology and Chemical Technolog

A simple theoretical study of the ClH2- photoelectron spectrum

Manolopoulos, D
Alexander, M

January 2004

The photoelectron spectra of the ClH2- and ClD 2- anions have been simulated using a simple Franck-C...

THE COMPUTED PHOTOLYSIS SPECTRUM AND PRODUCTS OF Cl00.

Jafri, Jawed A.
Phillips, Donald H.
Lengsfield, B. H., III
Bauschlicher, Charles W., Jr.

January 1979

Author Institution:The potential energy surfaces of the valence $^{2}A^{\prime}$ and $^{2}A^{\prime}...

Franck-Condon simulation of the photoelectron spectrum of AsCl(2) and the photodetachment spectrum of AsCl?2- employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl(2)

Mok, Daniel K.W.
Lee, Edmond P.F.
CHAU, Foo-Tim
Dyke, John M.

June 2011

The currently most reliable theoretical estimates of the adiabatic ionization energies (AIE0) from t...

A new method of calculation of Franck-Condon factors which includes allowance for anharmonicity and the Duschinsky effect : simulation of the He I photoelectron spectrum of ClO₂

Mok, DKW
Lee, EPF
Chau, FT
Wang, D
Dyke, JM

December 2014

2000-2001 > Academic research: refereed > Publication in refereed journalVersion of RecordPublishe

The (X)over-tilde(2)B(1), (A)over-tilde(2)B(2), (B)over-tilde(2)A(1), and (C)over-tilde(2)A(2) states of Cl2O+: ab initio calculations and simulations of the HeI photoelectron spectrum

Wang, D. C.
Lee, E. P. F.
Chau, F.
Mok, D. K. W.
Dyke, J. M.

June 2000

CASSCF and QCISD calculations were carried out on the (X) over tilde A(i) stale of Cl2O and the (X) ...

Franck-Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsCl - 2 - employing UCCSD(T)-F12a potential energy functions : IE and EA of AsCl2

Mok, DKW
Lee, EPF
Chau, FT
Dyke, JM

January 2011

The currently most reliable theoretical estimates of the adiabatic ionization energies (AIE0) from t...

Insights into the Photoelectron Spectroscopy of Chlorofluoroethenes Studied by Density-Functional and Coupled-Cluster Theories

Cyong-Huei Huang (1982521)
Shang-Yi Chou (1982512)
Shiu-Bau Jang (1982524)
Yu-Chieh Lin (1982515)
Chien-En Li (1982527)
Chiing-Chang Chen (1982530)
Jia-Lin Chang (1982518)

February 2016

The first two ionic states of chlorofluoroethenes were studied by using both time-independent and ti...

LETTER TO THE EDITOR Energy levels of ‘2p hole ’ states of Cl II

N J Wilson
K L Bell
A Hibbert

January 2000

Abstract. The method of superposition of configurations is used to obtain accurate ab initio energy ...

A theoretical investigation of the excited states of OCIO radical, cation, and anion using the CASSCF/CASPT2 method

Wei, Zi-Zhang
Li, Bu-Tong
Zhang, Hong-Xing
Sun, Chia-Chung
Han, Ke-Li

January 2007

Using the complete active space self-consistent field method with a large atomic natural orbital bas...

Ab initio calculations on SCl₂ and low-lying cationic states of SCl₂⁺ : Franck-Condon simulation of the UV photoelectron spectrum of SCl₂

Mok, DKW
Chau, FT
Lee, EPF
Dyke, JM

September 2006

(See Article file for details of the abstract.)Department of Applied Biology and Chemical Technology...

A combined ab initio and Franck-Condon factor simulation on the photodetachment spectrum of the ScO2 anion

Lee, Edmond P.F.
Mok, Daniel K.W.
CHAU, Foo-Tim
Dyke, John M.

February 2009

Restricted-spin coupled-cluster single-double plus perturbative triple excitation {RCCSD(T)} potenti...

Ab initio calculations and Franck-Condon simulation of the absorption spectra of GeCl2 including anharmonicity

Mok, Daniel K. W.
Chau, Foo-tim
Lee, Edmond P. F.
Dyke, John M.

April 2005

Geometrical parameters, vibrational frequencies and relative electronic energies of the X(-1)A(1), a...

Analysis of bound-free fluorescence and improved characterization of the electronic and spectroscopic properties of the 11? u + state of Cl2

Woermer, J.
Moeller, Thomas
Stapelfeldt, J.
Zimmerer, G.
Haaks, D.
Kampf, S.
Calve, J.
Castex, M. C.

January 1988

Synchrotron radiation is used to selectively excite the chlorine molecule in the VUV spectral range....

Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects

Liang, J
Li, HY
李海洋
李海洋

July 2005

A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effect...

Potential energy functions of the X˜²B₁, Ã²B₂, B˜²A₁, and C˜²A₂ states of Cl₂O⁺ and the X˜¹A₁ state of Cl₂O : Franck-Condon simulations of photoelectron bands of Cl₂O which include anharmonicity

Chau, FT
Dyke, JM
Lee, EPF
Mok, DKW

March 2003

(See Article file for details of the abstract.)Department of Applied Biology and Chemical Technolog

A simple theoretical study of the ClH2- photoelectron spectrum

Manolopoulos, D
Alexander, M

January 2004

The photoelectron spectra of the ClH2- and ClD 2- anions have been simulated using a simple Franck-C...

THE COMPUTED PHOTOLYSIS SPECTRUM AND PRODUCTS OF Cl00.

Jafri, Jawed A.
Phillips, Donald H.
Lengsfield, B. H., III
Bauschlicher, Charles W., Jr.

January 1979

Author Institution:The potential energy surfaces of the valence $^{2}A^{\prime}$ and $^{2}A^{\prime}...

Franck-Condon simulation of the photoelectron spectrum of AsCl(2) and the photodetachment spectrum of AsCl?2- employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl(2)

Mok, Daniel K.W.
Lee, Edmond P.F.
CHAU, Foo-Tim
Dyke, John M.

June 2011

The currently most reliable theoretical estimates of the adiabatic ionization energies (AIE0) from t...

A new method of calculation of Franck-Condon factors which includes allowance for anharmonicity and the Duschinsky effect : simulation of the He I photoelectron spectrum of ClO₂

Mok, DKW
Lee, EPF
Chau, FT
Wang, D
Dyke, JM

December 2014

2000-2001 > Academic research: refereed > Publication in refereed journalVersion of RecordPublishe

The (X)over-tilde(2)B(1), (A)over-tilde(2)B(2), (B)over-tilde(2)A(1), and (C)over-tilde(2)A(2) states of Cl2O+: ab initio calculations and simulations of the HeI photoelectron spectrum

Wang, D. C.
Lee, E. P. F.
Chau, F.
Mok, D. K. W.
Dyke, J. M.

June 2000

CASSCF and QCISD calculations were carried out on the (X) over tilde A(i) stale of Cl2O and the (X) ...

Franck-Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsCl - 2 - employing UCCSD(T)-F12a potential energy functions : IE and EA of AsCl2

Mok, DKW
Lee, EPF
Chau, FT
Dyke, JM

January 2011

The currently most reliable theoretical estimates of the adiabatic ionization energies (AIE0) from t...

Insights into the Photoelectron Spectroscopy of Chlorofluoroethenes Studied by Density-Functional and Coupled-Cluster Theories

Cyong-Huei Huang (1982521)
Shang-Yi Chou (1982512)
Shiu-Bau Jang (1982524)
Yu-Chieh Lin (1982515)
Chien-En Li (1982527)
Chiing-Chang Chen (1982530)
Jia-Lin Chang (1982518)

February 2016

The first two ionic states of chlorofluoroethenes were studied by using both time-independent and ti...

LETTER TO THE EDITOR Energy levels of ‘2p hole ’ states of Cl II

N J Wilson
K L Bell
A Hibbert

January 2000

Abstract. The method of superposition of configurations is used to obtain accurate ab initio energy ...

A theoretical investigation of the excited states of OCIO radical, cation, and anion using the CASSCF/CASPT2 method

Wei, Zi-Zhang
Li, Bu-Tong
Zhang, Hong-Xing
Sun, Chia-Chung
Han, Ke-Li

January 2007

Using the complete active space self-consistent field method with a large atomic natural orbital bas...

Ab initio calculations on SCl₂ and low-lying cationic states of SCl₂⁺ : Franck-Condon simulation of the UV photoelectron spectrum of SCl₂

Mok, DKW
Chau, FT
Lee, EPF
Dyke, JM

September 2006

(See Article file for details of the abstract.)Department of Applied Biology and Chemical Technology...

A combined ab initio and Franck-Condon factor simulation on the photodetachment spectrum of the ScO2 anion

Lee, Edmond P.F.
Mok, Daniel K.W.
CHAU, Foo-Tim
Dyke, John M.

February 2009

Restricted-spin coupled-cluster single-double plus perturbative triple excitation {RCCSD(T)} potenti...

Ab initio calculations and Franck-Condon simulation of the absorption spectra of GeCl2 including anharmonicity

Mok, Daniel K. W.
Chau, Foo-tim
Lee, Edmond P. F.
Dyke, John M.

April 2005

Geometrical parameters, vibrational frequencies and relative electronic energies of the X(-1)A(1), a...

Analysis of bound-free fluorescence and improved characterization of the electronic and spectroscopic properties of the 11? u + state of Cl2

Woermer, J.
Moeller, Thomas
Stapelfeldt, J.
Zimmerer, G.
Haaks, D.
Kampf, S.
Calve, J.
Castex, M. C.

January 1988

Synchrotron radiation is used to selectively excite the chlorine molecule in the VUV spectral range....

Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects

Liang, J
Li, HY
李海洋
李海洋

July 2005

A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effect...

Potential energy functions of the X [sup 2]B[sub 1], Ã [sup 2]B[sub 2], B [sup 2]A[sub 1], and C [sup 2]A[sub 2] states of Cl[sub 2]O[sup +] and the X [sup 1]A[sub 1] state of Cl[sub 2]O: Franck–Condon simulations of photoelectron bands of Cl2O which include anharmonicity

Abstract

Extracted data

Potential energy functions of the X [sup 2]B[sub 1], Ã [sup 2]B[sub 2], B [sup 2]A[sub 1], and C [sup 2]A[sub 2] states of Cl[sub 2]O[sup +] and the X [sup 1]A[sub 1] state of Cl[sub 2]O: Franck–Condon simulations of photoelectron bands of Cl2O which include anharmonicity

Abstract

Extracted data

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