An ab initio study of the lowest ^1,3\Sigma^+ states of BH. Quasi diabatic curves and vibronic couplings

Vibrational States Of The Triplet Electronic State Of H 3 +. The Role Of Non-Adiabatic Jahn-Teller Coupling

Alijah, Alexander
Kokoouline, Viatcheslav

October 2015

Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In...

An ab initio calculation of the potential energy curves of some excited electronic states of OH

Easson, Ian Whiteman

January 1971

A series of ab initio calculations has been performed in the Born-Oppenheimer approximation for some...

Breakdown of the Born-Oppenheimer approach for a diatomic molecule: LiH in the D state

F. Gemperle
F. X. Gadéa

September 2002

Breakdown of the Born-Oppenheimer adiabatic approach is found for the third electronic excited state...

THE ORBITAL DESCRIPTION OF THE LOWER EXCITED STATES OF THE BH MOLECULE

Blint, Richard J.
Goddard, W. A., III

January 1972

Author Institution: Department of Chemistry Building 148--72, California Institute of TechnologyThe ...

A full configuration interaction study of the low-lying states of the BH molecule

Gagliardi, Laura
Bendazzoli, Gian Luigi
Evangelisti, Stefano

January 1997

A full configuration interaction study on the BH molecule is presented. The potential energy curves ...

A full con ® guration interaction study of the low-lying states of the BH molecule

Laura Gagliardi
Gian Luigi Bendazzoli
Stefano Evangelisti

January 1996

A full con ® guration interaction study on the BH molecule is presented. The potential energy curves...

Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations

Loreau, Jérôme
Liévin, Jacques
Palmeri, Patrick
Quinet, Pascal
Vaeck, Nathalie

March 2010

International audienceWe present an ab initio study of the HeH + molecule. Using the quantum chemist...

DIABATIC REPRESENTATIONS OF THE EXCITED ${^{1}\Sigma_{g}}^{+}$ STATES OF MOLECULAR HYDROGEN.

Quadrelli, P.
Dressler, K.

January 1982

$^{1}$K. Dressler, K. Gallusser, P. Quadrelli, and L. Wolniewicz, J. Mol. Spectrosc. 75, 205 (1979);...

Quantum wavepacket dynamics for the ^1\Sigma^+ states of Boron Hydride

J. Broeckhove
B. Feyen
P. V. Leuven
R. Cimiraglia
M. Persico

January 1993

We investigate the intramolecular dynamics of the ground state and the first three singlet 1Σ+ excit...

Ab initio VB studies of the ground and low-lying excited states of BeH and BH

Liao, XL
廖新丽
Mo, YR
莫亦荣
Wu, W
吴玮
Zhang, QE
张乾二

January 2003

A scheme has been proposed to classify valence bond (VB) wave functions for the calculations of grou...

Quantum wavepacket dynamics on the BH ^1\Sigma^+ states.

J. Broeckhove
B. Feyen
P. V. Leuven
R. Cimiraglia
M. Persico

January 1993

We investigate the dynamics of the ground state and the first three singlet 1\Sigma+ excited states ...

MULTI-CONFIGURATION STUDIES OF SOME LOW-LYING BOUND STATES OF VH

Henderson, G. A.
Das, G.
Wahl, Arnold C.

January 1975

Author Institution: Chemistry Division, Argonne National LaboratoryAb initio calculations using self...

Tables of rovibronic term values for singlet electronic states of BH molecule

Lavrov, B P
Ryazanov, M S

April 2005

The method for objective (based on Ritz principle only) and optimal determination of electronic-vibr...

IOP PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS

J. Phys
B At
Mol Opt Phys
Patrick Palmeri
Pascal Quinet
Nathalie Vaeck

January 2010

Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic represen...

AN AB INITIO CALCULATION OF $BH^{-}_{2}$ ROVIBRONIC ENERGIES: A VERY SMALL SINGLET-TRIPLET SPLITTING

Gu, Jian-Ping
Hirsch, Gerhard
Buenker, R. J.
Jensen, Per
Bunker, P. R.

January 1996

$^{a}$P. Jensen, J. Mol. Spectrosc. 128, 478-501(1988). $^{b}$P. Jensen, M. Brumm, W. P. Kraemer, an...

Vibrational States Of The Triplet Electronic State Of H 3 +. The Role Of Non-Adiabatic Jahn-Teller Coupling

Alijah, Alexander
Kokoouline, Viatcheslav

October 2015

Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In...

An ab initio calculation of the potential energy curves of some excited electronic states of OH

Easson, Ian Whiteman

January 1971

A series of ab initio calculations has been performed in the Born-Oppenheimer approximation for some...

Breakdown of the Born-Oppenheimer approach for a diatomic molecule: LiH in the D state

F. Gemperle
F. X. Gadéa

September 2002

Breakdown of the Born-Oppenheimer adiabatic approach is found for the third electronic excited state...

THE ORBITAL DESCRIPTION OF THE LOWER EXCITED STATES OF THE BH MOLECULE

Blint, Richard J.
Goddard, W. A., III

January 1972

Author Institution: Department of Chemistry Building 148--72, California Institute of TechnologyThe ...

A full configuration interaction study of the low-lying states of the BH molecule

Gagliardi, Laura
Bendazzoli, Gian Luigi
Evangelisti, Stefano

January 1997

A full configuration interaction study on the BH molecule is presented. The potential energy curves ...

A full con ® guration interaction study of the low-lying states of the BH molecule

Laura Gagliardi
Gian Luigi Bendazzoli
Stefano Evangelisti

January 1996

A full con ® guration interaction study on the BH molecule is presented. The potential energy curves...

Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations

Loreau, Jérôme
Liévin, Jacques
Palmeri, Patrick
Quinet, Pascal
Vaeck, Nathalie

March 2010

International audienceWe present an ab initio study of the HeH + molecule. Using the quantum chemist...

DIABATIC REPRESENTATIONS OF THE EXCITED ${^{1}\Sigma_{g}}^{+}$ STATES OF MOLECULAR HYDROGEN.

Quadrelli, P.
Dressler, K.

January 1982

$^{1}$K. Dressler, K. Gallusser, P. Quadrelli, and L. Wolniewicz, J. Mol. Spectrosc. 75, 205 (1979);...

Quantum wavepacket dynamics for the ^1\Sigma^+ states of Boron Hydride

J. Broeckhove
B. Feyen
P. V. Leuven
R. Cimiraglia
M. Persico

January 1993

We investigate the intramolecular dynamics of the ground state and the first three singlet 1Σ+ excit...

Ab initio VB studies of the ground and low-lying excited states of BeH and BH

Liao, XL
廖新丽
Mo, YR
莫亦荣
Wu, W
吴玮
Zhang, QE
张乾二

January 2003

A scheme has been proposed to classify valence bond (VB) wave functions for the calculations of grou...

Quantum wavepacket dynamics on the BH ^1\Sigma^+ states.

J. Broeckhove
B. Feyen
P. V. Leuven
R. Cimiraglia
M. Persico

January 1993

We investigate the dynamics of the ground state and the first three singlet 1\Sigma+ excited states ...

MULTI-CONFIGURATION STUDIES OF SOME LOW-LYING BOUND STATES OF VH

Henderson, G. A.
Das, G.
Wahl, Arnold C.

January 1975

Author Institution: Chemistry Division, Argonne National LaboratoryAb initio calculations using self...

Tables of rovibronic term values for singlet electronic states of BH molecule

Lavrov, B P
Ryazanov, M S

April 2005

The method for objective (based on Ritz principle only) and optimal determination of electronic-vibr...

IOP PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS

J. Phys
B At
Mol Opt Phys
Patrick Palmeri
Pascal Quinet
Nathalie Vaeck

January 2010

Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic represen...

AN AB INITIO CALCULATION OF $BH^{-}_{2}$ ROVIBRONIC ENERGIES: A VERY SMALL SINGLET-TRIPLET SPLITTING

Gu, Jian-Ping
Hirsch, Gerhard
Buenker, R. J.
Jensen, Per
Bunker, P. R.

January 1996

$^{a}$P. Jensen, J. Mol. Spectrosc. 128, 478-501(1988). $^{b}$P. Jensen, M. Brumm, W. P. Kraemer, an...

Vibrational States Of The Triplet Electronic State Of H 3 +. The Role Of Non-Adiabatic Jahn-Teller Coupling

Alijah, Alexander
Kokoouline, Viatcheslav

October 2015

Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In...

An ab initio calculation of the potential energy curves of some excited electronic states of OH

Easson, Ian Whiteman

January 1971

A series of ab initio calculations has been performed in the Born-Oppenheimer approximation for some...

Breakdown of the Born-Oppenheimer approach for a diatomic molecule: LiH in the D state

F. Gemperle
F. X. Gadéa

September 2002

Breakdown of the Born-Oppenheimer adiabatic approach is found for the third electronic excited state...

An ab initio study of the lowest ^1,3\Sigma^+ states of BH. Quasi diabatic curves and vibronic couplings

Abstract

Extracted data

An ab initio study of the lowest ^1,3\Sigma^+ states of BH. Quasi diabatic curves and vibronic couplings

Abstract

Extracted data

Related items

Related items