On the basis set superposition error in potential surface investigations. I. Hydrogen-bonded complexes with standard basis set functions
- 1 April 1983
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 78 (7) , 4606-4611
- https://doi.org/10.1063/1.445302
Abstract
No abstract availableKeywords
This publication has 30 references indexed in Scilit:
- Spectroscopic investigations of hydrogen bonding interactions in the gas phase. Vll. The equilibrium conformation and out-of-plane bending potential energy function of the hydrogen-bonded heterodimer H 2 O • • • HF determined from its microwave rotational spectrumProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1982
- Spectroscopic investigations of hydrogen bonding interactions in the gas phase. V.t The identification and determination of the geometry and electric dipole moment of the hydrogen bonded heterodimer formed between oxirane and hydrogen fluoride, (CH2)2O • • • HF, by infrared and microwave spectroscopyProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1981
- Spectroscopic investigations of hydrogen bonding interactions in the gas phase. IV. The heterodimer H20 • • • HF: the observation and analysis of its microwave rotational spectrum and the determination of its molecular geometry and electric dipole momentProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1980
- Basis set superposition effect on difference electrostatic molecular potential contour mapsInternational Journal of Quantum Chemistry, 1980
- Spectroscopic investigations of hydrogen bonding interactions in the gas phase. III. The identification of the hydrogen-bonded heterodimer (CH 3 ) 3 CCN • • • HF and the determination of its geometry by microwave and infrared spectroscopyProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1980
- Spectroscopic investigations of hydrogen bonding interactions in the gas phase. II. The determination of the geometry and potential constants of the hydrogen-bonded heterodimer CH 3 CN • • • HF from its microwave rotational spectrumProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1980
- Perturbative ab initio calculations of intermolecular energies. III. The water dimerInternational Journal of Quantum Chemistry, 1974
- Perturbative ab initio calculations of intermolecular energies. II. The He ··· He problemInternational Journal of Quantum Chemistry, 1974
- Hydrogen bonding in the gas phase: the infrared spectra of complexes of hydrogen fluoride with hydrogen cyanide and methyl cyanideProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1971
- Electronic Calculation on NH3. Harmonic Force Constants, Infrared and Ultraviolet SpectraThe Journal of Chemical Physics, 1962