Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

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Title

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

Three dihalogenated methane derivatives (CH2F2, CH2FCl, and CH2Cl2) were used as model systems to compare and assess the accuracy of two different approaches for predicting observed fundamental frequencies: canonical operator Van Vleck vibrational perturbation theory (CVPT) and vibrational configuration interaction (VCI). For convenience and consistency, both methods employ the Watson Hamiltonian in rectilinear normal coordinates, expanding the potential energy surface (PES) as a Taylor serie...

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Format

Research paper

Research format

Journal article

Date created

2018

Creator

Krasnoshchekov SV / Schutski RS / Craig NC / Sibaev, Marat / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105240

Related subjects

Canonical Van Vleck Perturbation Theory / Vibrational Configuration Interaction / Sextic Force Field / Halogenated Methanes / Physical Sciences / Chemical Sciences / Engineering / Chemical sciences / Organic chemistry / Physical organic chemistry / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry

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You can learn more about the rights status of this item at: http://hdl.handle.net/10092/17651

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