Hans Suter
University of Zurich
Network
Latest external collaboration on country level. Dive into details by clicking on the dots.
Publication
Featured researches published by Hans Suter.
Chemical Physics | 1991
Hans Suter; Tae-Kyu Ha
Abstract It is confirmed by the UMP2/6-31G** level of calculation, that the zero-point vibrational energy dominates in determining the conformational preference and the extremely low barrier to internal rotation in the ethyl radical. The isotropic hyperfine coupling constants of hydrogens and carbons of the ethyl radical have been calculated using an extended ab initio single- or multi-reference CI wavefunction (SR-CI or MR-CI). The spin density at each nucleus of interest has been calculated as a function of the basis sets and the CI-dimensions. The influence of the internal rotation of the methyl group and the inversion of the methylene group on the hyperfine coupling constants has also been studied. Furthermore, the anisotropic hyperfine coupling constants (dipolar term) have been calculated and compared with available experimental values.
Chemical Physics Letters | 1992
Hans Suter; Tae-Kyu Ha
Abstract The lower-lying singlet and triplet states of o-benzyne (C6H4) have been calculated by ab initio methods such as CASSCF, CASPT2, MR-CISD and MR-ACPF schemes employing an ANO basis set as well as the CIS method. The calculated results are compared with a recent electronic absorption spectrum of transient o-benzyne in an Ar matrix and with negative ion photoelectron spectroscopy. It is shown that the dipole-allowed lowest singlet excitation is the 1B1 (πσ*) ←1A1 and the lowest triplet state is the 3B2(σσ*) state with calculated vertical energies of 4.0 and 2.0 eV, respectively. The calculated dipole moments are also reported.
Journal of Chemical Physics | 1996
Tae-Kyu Ha; Hans Suter; Minh Tho Nguyen
Based on extensive ab initio calculations of the hyperfine coupling constants of both hydrogen and carbon nuclei of three C2H−2 anions, it is confirmed that an acetylene radical anion has effectively been produced radiolytically in low temperature alkane matrices and it possesses a trans‐bent form. The results are derived from different molecular orbital configuration interaction calculations (CIS, CISD, QCISD and MRD‐CI) as well as density functional theory (DFT) employing extended basis sets. Both popular DFT methods (BLYP and B3LYP) show some difficulties in calculating the isotropic coupling constants of the carbon nuclei.
Journal of Molecular Structure-theochem | 1994
Hans Suter; Tae-Kyu Ha
Abstract The lower lying singlet and triplet states of naphthalene (C10H8) have been calculated by ab initio methods such as CIS, CASSCF, and CASPT2 schemes employing the correlation consistent DZP basis set. The calculated results are compared with those obtained from a recent spectroscopic study and with other previous theoretical studies. The lowest lying triplet state (3Bu) is calculated at about 3.0 eV above the singlet ground state (1Ag) and the first singlet-singlet excitation (1B3u ← 1Ag) is calculated at around 3.6eV.
Journal of Chemical Physics | 1998
Wei-Hai Fang; Sigrid D. Peyerimhoff; Christian Beck; Heiner Flöthmann; Reinhard Schinke; Hans Suter; J. Robert Huber
Three-dimensional potential energy surfaces for the X 2A″ and A 2A′ states of HNF are reported in the present paper. The ab initio calculations are carried out at the multireference configuration interaction (MRD–CI) level of theory employing a large basis set. The X 2A″ potential surface possesses a deep potential well. Both surfaces have a bent equilibrium, at approximately 100 deg for the ground state and at about 125 deg for the excited one. The two electronic states become degenerate at the linear geometry. Variational calculations for the vibrational energies and the corresponding wave functions have been performed on three-dimensional fitted potential energy surfaces. The first 101 levels of the X 2A″ state and the lowest 51 levels of the A 2A′ manifold are reported, and their vibrational modes are assigned on the basis of the nodal structure of the corresponding wave functions. The A 2A′ vibrational states consist of well-defined polyads with polyad quantum number P=3ν1+ν2+ν3, where ν1−ν3 are t...
Chemistry of Materials | 2004
Willi Auwärter; Hans Suter; Hermann Sachdev; Thomas Greber
Helvetica Chimica Acta | 1941
G. Schwarzenbach; Hans Suter
Helvetica Chimica Acta | 1967
Hans Suter; Hans Zutter
Journal of Physical Chemistry B | 2004
Hans Suter; Thomas Greber
Archive | 1951
Hans Suter; Hans Zutter