Browsing by Author "Thiel, Walter"

Now showing items 1-3 of 3

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 ...
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 "Thiel, Walter"

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 ...

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 ...

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 "Thiel, Walter"

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

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 "Thiel, Walter"

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

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

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

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