Aarhus University Seal / Aarhus Universitets segl

Keld L. Bak

VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole-electric dipole, electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors are calculated at the frequency of the incident light, using SCF linear response theory. London atomic orbitals are employed, imposing gauge origin invariance on the calculations. Calculations have been carried out in the harmonic approximation for CFHDT and methyloxirane.

Original languageEnglish
JournalFaraday Discussions
Volume99
Pages (from-to)165-180
Number of pages16
ISSN0301-7249
Publication statusPublished - 1994
EventDiscussion Meeting on Vibration Optical Activity - From Fundamentals to Biological Applications - GLASGOW
Duration: 19 Dec 199421 Dec 1994

Conference

ConferenceDiscussion Meeting on Vibration Optical Activity - From Fundamentals to Biological Applications
CityGLASGOW
Period19/12/199421/12/1994

    Research areas

  • CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN BASIS FUNCTIONS, NMR CHEMICAL-SHIFTS, FIRST-ROW ATOMS, BASIS-SETS, RESPONSE FUNCTIONS, WAVE-FUNCTIONS, ABINITIO, POLARIZABILITIES, CONTRACTION

See relations at Aarhus University Citationformats

ID: 110917446