Vibrational Corrections to Molecular Properties: Second-Order Vibrational Perturbation Theory VS Variational Computations

Details Vibrational Corrections to Molecular Properties: Second-Order Vibrational Perturbation Theory VS Variational Computations Vibrational Corrections to Molecular Properties: Second-Order Vibrational Perturbation Theory VS Variational Computations

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confefb11h&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Computer Science

Theory

Scientific paper

For a small set of linear and non-linear molecules, a detailed comparison of two different procedures for predicting vibrationally averaged molecular properties, i.e., second-order vibrational perturbation theory (VPT2) and a variational approach, is carried out. Results for vibrational corrections to dipole and quadrupole moments, nuclear quadrupole moments, static electric-dipole polarizabilities, NMR chemical shielding tensors, nuclear spin-rotation tensors, magnetizabilities, and rotational g-tensors are reported.

Affiliated with

Also associated with

No associations

Rating

Vibrational Corrections to Molecular Properties: Second-Order Vibrational Perturbation Theory VS Variational Computations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Vibrational Corrections to Molecular Properties: Second-Order Vibrational Perturbation Theory VS Variational Computations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Vibrational Corrections to Molecular Properties: Second-Order Vibrational Perturbation Theory VS Variational Computations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-999254