Browsing by Author "Jensen, Per"

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Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3

Yurchenko, Sergei N.; Thiel, Walter; Carvajal Zaera, Miguel; Jensen, Per (Elsevier, 2008-05)

We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH+3 together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability ...
Dipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment

Yurchenko, Sergei N.; Carvajal Zaera, Miguel; Thiel, W.; Lin, Hain; Jensen, Per (American Institute of Physics, 2005-03)

We report here theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of 14NH3. For selected bands, we have further made detailed simulations of the rotational ...
A theoretical-spectroscopy, ab-initio-based study of the electronic ground state of 121SbH3

Yurchenko, Sergei N.; Carvajal Zaera, Miguel; Yachmenev, Andrey; Thiel, Walter; Jensen, Per (Elsevier, 2010)

For the stibine isotopologue (SbH3)-Sb-121, we report improved theoretical calculations of the vibrational energies below 8000 cm- and simulations of the rovibrational spectrum in the 0-8000 cm(-1) region. The calculations ...
Vibrational energies of PH3 calculated variationally at the complete basis set limit

Ovsyannikov, Roman I.; Thiel, Walter; Yurchenko, Sergei N.; Carvajal Zaera, Miguel; Jensen, Per (American Institute of Physics, 2008-07)

The potential energy surface for the electronic ground state of PH3 was calculated at the CCSD(T) level using aug-cc-pV(Q+d)Z and aug-cc-pVQZ basis sets for P and H, respectively, with scalar relativistic corrections ...

Browsing by Author "Jensen, Per"

We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH+3 together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability ...

We report here theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of 14NH3. For selected bands, we have further made detailed simulations of the rotational ...

For the stibine isotopologue (SbH3)-Sb-121, we report improved theoretical calculations of the vibrational energies below 8000 cm- and simulations of the rovibrational spectrum in the 0-8000 cm(-1) region. The calculations ...

Browsing by Author "Jensen, Per"

Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3 ﻿

Dipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment ﻿

A theoretical-spectroscopy, ab-initio-based study of the electronic ground state of 121SbH3 ﻿

Vibrational energies of PH3 calculated variationally at the complete basis set limit ﻿

Browsing by Author "Jensen, Per"

Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3 ﻿

Dipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment ﻿

A theoretical-spectroscopy, ab-initio-based study of the electronic ground state of 121SbH3 ﻿

Vibrational energies of PH3 calculated variationally at the complete basis set limit ﻿

Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3

Dipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment

A theoretical-spectroscopy, ab-initio-based study of the electronic ground state of 121SbH3

Vibrational energies of PH3 calculated variationally at the complete basis set limit

Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3

Dipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment

A theoretical-spectroscopy, ab-initio-based study of the electronic ground state of 121SbH3

Vibrational energies of PH3 calculated variationally at the complete basis set limit