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A Pragmatic Recipe for the Treatment of Hindered Rotations in the Vibrational Averaging of Molecular Properties

✍ Scribed by Brendan C. Mort; Jochen Autschbach

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 370 KB
Volume: 9
Category: Article
ISSN: 1439-4235
DOI: 10.1002/cphc.200700628

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📜 SIMILAR VOLUMES

A simple approximation for the vibration

A simple approximation for the vibrational partition function of a hindered internal rotation

✍ Donald G. Truhlar 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 455 KB

A simple formula is presented for calculating the approximate partition function of a hindered internal rotational mode of a polyatomic molecule. The formula gives useful accuracy over the whole range from harmonic oscillator to hindered rotator to free rotator

Correction method for a concentration ef

Correction method for a concentration effect in the calculation of molecular weight averages from GPC chromatograms

✍ Sadao Mori 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 459 KB 👁 2 views

In the calculation of molecular weight averages by GPC, the traditional method uses the calibration curve obtained at the same concentration as the samples, which results in a large degree of disagreement between molecular weight averages at several concentrations. Because of the concentration depen

Crystal Structure of Tricolorin A: Molec

Crystal Structure of Tricolorin A: Molecular Rationale for the Biological Properties of Resin Glycosides Found in Some Mexican Herbal Remedies

✍ Anna Rencurosi; Edward P. Mitchell; Gianluca Cioci; Serge Pérez; Rogelio Pereda- 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 279 KB 👁 2 views

Crystal Structure of Tricolorin A: Molec

Crystal Structure of Tricolorin A: Molecular Rationale for the Biological Properties of Resin Glycosides Found in Some Mexican Herbal Remedies

✍ Anna Rencurosi; Edward P. Mitchell; Gianluca Cioci; Serge Pérez; Rogelio Pereda- 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 278 KB 👁 2 views

Calculated absorption and vibrational ci

Calculated absorption and vibrational circular dichroism spectra of fundamental and overtone transitions for a chiral HCCH molecular fragment in the hypothesis of coupled dipoles

✍ Roberto Gangemi; Giovanna Longhi; Sergio Abbate 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 179 KB 👁 1 views

## Abstract We establish the general behavior of absorption and vibrational circular dichroism spectra (VCD) of a chiral HCCH fragment lacking all symmetry elements; the study is limited to CH‐stretching modes, and the Hamiltonian employed is written in terms of normal‐mode coordinates and momenta

A Multi-Scale Modeling Approach for the

A Multi-Scale Modeling Approach for the Prediction of Molecular and Morphological Properties in Multi-Site Catalyst, Olefin Polymerization Reactors

✍ Georgios Dompazis; Vassileios Kanellopoulos; Costas Kiparissides 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 360 KB 👁 1 views

## Abstract **Summary:** In the present study, a comprehensive, multi‐scale, mathematical model is developed for the calculation of the distributed properties of polymer particles in a gas phase, catalytic, olefin polymerization, fluidized bed reactor (FBR). At the molecular level, a generalized mu