Equilibrium inversion barrier of NH3 from extrapolated coupled‐cluster pair energies
- 31 July 2001
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 22 (13) , 1306-1314
- https://doi.org/10.1002/jcc.1088
Abstract
No abstract availableKeywords
Funding Information
- The Royal Netherlands Academy of Arts and Sciences
- Hungarian Ministry of Culture and Education (FKFP 0117/1997)
- Scientific Research Fund of Hungary (OTKA T024044, T033074)
- Academic Computing Services Amsterdam (SARA)
This publication has 51 references indexed in Scilit:
- Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of waterPhysical Review A, 2001
- A CCSD(T)-R12 study of the ten-electron systems Ne, F-, HF, H2O, NH3, NH4+ and CH4Molecular Physics, 1997
- Basis-set convergence of correlated calculations on waterThe Journal of Chemical Physics, 1997
- Stationary direct perturbation theory of relativistic correctionsPhysical Review A, 1996
- The effect of 1s correlation on D e, r e, and ωe of first-row diatomicsThe Journal of Chemical Physics, 1996
- Relativistic quantum chemistry: the MOLFDIR program packageComputer Physics Communications, 1994
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- A b i n i t i o calculation of the equilibrium geometry of NH+4 and NH3 and the symmetric stretching potential of NH+4The Journal of Chemical Physics, 1987
- An ab initio investigation of the potential function and rotation–vibration energies of NH3Canadian Journal of Physics, 1984
- The calculation of force constants and normal coordinates—IV XH4 and XH3 moleculesSpectrochimica Acta, 1964