Open Access. Powered by Scholars. Published by Universities.®
- Institution
- Keyword
-
- Electronic structure (2)
- Perturbation theory (2)
- Quantum chemistry (2)
- Variational methods (2)
- Ab initio calculation (1)
-
- Beryllium hydrides (1)
- Bond formation (1)
- Dissociation energies (1)
- Electron correlation (1)
- Erratum (1)
- Ethylene (1)
- Fourier transform infrared spectroscopy (1)
- Frequency analyzers (1)
- High resoultion spectroscopy (1)
- Hydrogen bonding (1)
- Methylene radicals (1)
- Molecular dynamics (1)
- Molecular spectroscopy (1)
- Molecular vibrational analysis (1)
- Polyatomic molecules (1)
- Rotation constants (1)
- Wave functions (1)
Articles 1 - 4 of 4
Full-Text Articles in Physics
Quasidegenerate Variational Perturbation Theory And The Calculation Of First‐Order Properties From Variational Perturbation Theory Wave Functions, Robert J. Cave, Ernest R. Davidson
Quasidegenerate Variational Perturbation Theory And The Calculation Of First‐Order Properties From Variational Perturbation Theory Wave Functions, Robert J. Cave, Ernest R. Davidson
All HMC Faculty Publications and Research
In previous work on the treatment of correlation in molecular systems we have applied a multireference version of second‐order Hylleraas variational perturbation theory. The choice made for the partitioning of H treated the interactions between the correlating functions to infinite order and gave the corrections to the wave function to first order. The method was shown to be accurate in many cases, but became less so when near degeneracies occurred between the reference energy and other eigenvalues of H0. In this article we introduce an effective Hamiltonian method that is analogous to variational perturbation theory, but which is significantly more …
Hylleraas Variational Perturbation Theory: Application To Correlation Problems In Molecular Systems, Robert J. Cave, Ernest R. Davidson
Hylleraas Variational Perturbation Theory: Application To Correlation Problems In Molecular Systems, Robert J. Cave, Ernest R. Davidson
All HMC Faculty Publications and Research
Hylleraas variational perturbation theory is applied through second order in energy to estimate the correlation energy in several molecular systems. The specific choices for H0 and V which are made lead to equations nearly identical to the multireference linearized coupled‐cluster method of Laidig and Bartlett. The results obtained are in virtually exact agreement where comparisons have been made. Results from test calculations are presented for BeH2, CH2, and C2H4. In addition, the utility of perturbation theory for selecting correlating configurations is examined. This procedure is found to be quite accurate while …
Erratum: Determination Of Dissociation Energies And Thermal Functions Of Hydrogen Bond Formation Using High Resolution Ftir Spectroscopy [J. Chem. Phys. 8 7, 5674 (1987)], B. A. Wofford, M. E. Eliades, Shannon Lieb, J. W. Bevan
Erratum: Determination Of Dissociation Energies And Thermal Functions Of Hydrogen Bond Formation Using High Resolution Ftir Spectroscopy [J. Chem. Phys. 8 7, 5674 (1987)], B. A. Wofford, M. E. Eliades, Shannon Lieb, J. W. Bevan
Scholarship and Professional Work - LAS
Erratum
The Spectroscopy And Molecular Dynamics Of The High Frequency Ν1 6 Intermolecular Vibrations In Hcn‐‐‐Hf And Dcn‐‐‐Df, B. A. Wofford, M. W. Jackson, Shannon Lieb, J. W. Bevan
The Spectroscopy And Molecular Dynamics Of The High Frequency Ν1 6 Intermolecular Vibrations In Hcn‐‐‐Hf And Dcn‐‐‐Df, B. A. Wofford, M. W. Jackson, Shannon Lieb, J. W. Bevan
Scholarship and Professional Work - LAS
Gas phase rovibrational analysis of the high frequency intermolecular hydrogen bonded bending overtone 2ν0 6 [ν0=1132.4783(2) cm− 1] in HCN‐‐‐HF and its corresponding perdeuterated fundamental ν1 6 [ν0=409.1660(2) cm− 1] are reported. Evaluated rovibrational parameters provide the basis for quantitative modeling of the molecular dynamics associated with this vibration. A quantum mechanical calculation permits determination of the quadratic and quartic force constants K 6 6=537(17) and K 6 6 6 6=4.98(12) cm− 1 which in turn are used to estimate the pertinent cubic band stretching interaction constants …