Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Electronic structures of the S2O and S3 isomers: an ab initio CI study (1988)
    Springer
    Theoretical chemistry accounts 73 (1988), S. 123-134 
    Details
    ISSN: 1432-2234
    Keywords: Disulfur oxide (S2O) ; Thiozone (S3) ; Vertical excitation ; Ring closure ; CI calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic structures of the S2O and S3 isomers have been dealt with by the multireference double-excitation (MRD) configuration-interaction (CI) calculations, using contracted [5s3p1d] and [4s2p1d] basis functions for the S and O atoms, respectively. The ground-state geometries for the SOS (symmetric chain), S2O (symmetric ring) and SSO (unsymmetric chain) are optimized, and their vertical singlet excitation energies are calculated. It is found that SSO is the most stable of the three isomers and that the ground state (1A1) of the S2O (ring) is correlated with the excited states of SOS (21A1) and SSO (31A′). The chain and ring isomers of S3 have been treated in a similar manner. Energetics for the ring closure of the O3, SO2, SSO and S3 chain molecules are discussed on a unified ground.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528199
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    An intermolecular perturbation approach to hydrogen bondings in systems in the ground and excited electronic states (1974)
    Springer
    Theoretical chemistry accounts 35 (1974), S. 217-230 
    Details
    ISSN: 1432-2234
    Keywords: Intermolecular perturbation ; Hydrogen bond ; Energy partitioning ; Spectral shifts
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The intermolecular interaction energy for binary systems in the ground and excited electronic states was partitioned into the Coulomb, exchange-repulsion, induction, dispersion and charge-transfer interaction terms by the perturbation expansion method. The various interaction terms were evaluated for the hydrogen bondings in (HF)2, (H2O)2, (CH3OH)2, (RCOOH)2, and HF·H2O in various geometrical configurations. It has been found that the Coulombic interaction plays a dominant role in the stability of these hydrogen bonded systems. The method was further applied to the HCOOH·H2O codimer in both the ground and excited singlet electronic states. The results were in accord with the well-known water solvent effects on the shifts of absorption spectral bands.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00546906
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...