Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction

Arindam Chakraborty; Donald G. Truhlar; Joel M. Bowman; Stuart Carter

doi:10.1063/1.1759627

Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.1759627 ◽

2004 ◽

Vol 121 (5) ◽

pp. 2071-2084 ◽

Cited By ~ 45

Author(s):

Arindam Chakraborty ◽

Donald G. Truhlar ◽

Joel M. Bowman ◽

Stuart Carter

Keyword(s):

Partition Function ◽

Configuration Interaction ◽

Rovibrational Energies

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Erratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction” [J. Chem. Phys. 121, 2071 (2004)]

The Journal of Chemical Physics ◽

10.1063/1.3630921 ◽

2011 ◽

Vol 135 (11) ◽

pp. 119904 ◽

Cited By ~ 2

Author(s):

Arindam Chakraborty ◽

Donald G. Truhlar ◽

Joel M. Bowman ◽

Stuart Carter

Keyword(s):

Partition Function ◽

Configuration Interaction ◽

Chem Phys ◽

Rovibrational Energies

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First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE

The Journal of Chemical Physics ◽

10.1063/1.4758005 ◽

2012 ◽

Vol 137 (15) ◽

pp. 154301 ◽

Cited By ~ 31

Author(s):

Stuart Carter ◽

Amit R. Sharma ◽

Joel M. Bowman

Keyword(s):

Partition Function ◽

First Principles ◽

Dipole Transition ◽

First Principles Calculations ◽

Rovibrational Energies

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Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods

Molecular Physics ◽

10.1080/00268970050177585 ◽

2000 ◽

Vol 98 (21) ◽

pp. 1677-1690 ◽

Cited By ~ 1

Author(s):

Alexander O. Mitrushenkov, Paolo Palmieri, Cr

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Numerical Techniques ◽

Energy Surfaces

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A graphical scheme for addressing determinants in large configuration interaction treatments

Molecular Physics ◽

10.1080/00268970050177738 ◽

2000 ◽

Vol 98 (21) ◽

pp. 1851-1856 ◽

Cited By ~ 1

Author(s):

C. R. Sarma, P. Palmieri, S. Rettrup

Keyword(s):

Configuration Interaction

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From Partition Function to Phase Diagram — Statistical Thermodynamics of the LaNi5—H System*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1992.1.1.047 ◽

1992 ◽

Vol 1 (1) ◽

pp. 47-57

Author(s):

H. Brodowsky ◽

K. Yasuda ◽

K. Itagaki

Keyword(s):

Phase Diagram ◽

Partition Function ◽

Statistical Thermodynamics

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HIGH ACCURACY POTENTIAL ENERGY SURFACE, DIPOLE MOMENT SURFACE, ROVIBRATIONAL ENERGIES AND LINE LIST CALCULATIONS FOR 14NH3

Proceedings of the 72nd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2017.tj06 ◽

2017 ◽

Author(s):

Phillip Coles ◽

Jonathan Tennyson ◽

Nikolay Zobov ◽

Roman Ovsyannikov ◽

Aleksandra Kyuberis ◽

...

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

High Accuracy ◽

Line List ◽

Surface Dipole ◽

Rovibrational Energies

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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CALCULATION OF ISOTOPIC REDUCED PARTITION FUNCTION RATIO FOR AQUA COMPLEXES OF MAGNESIUM CATION

Izvestiâ Timirâzevskoj selʹskohozâjstvennoj akademii ◽

10.26897/0021-342x-2017-3-138-145 ◽

2017 ◽

pp. 138-145

Author(s):

A.V. BOCHKAREV ◽

◽

S.L. BELOPUKHOV ◽

A.V. ZHEVNEROV ◽

S.V. DEMIN ◽

...

Keyword(s):

Partition Function ◽

Aqua Complexes ◽

Magnesium Cation

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Stochastic Simulation Techniques for Partition Function Approximation of Gibbs Random Field Images

10.21236/ada238611 ◽

1991 ◽

Cited By ~ 4

Author(s):

Gerasimos Potamianos ◽

John Goutsias

Keyword(s):

Partition Function ◽

Random Field ◽

Stochastic Simulation ◽

Function Approximation ◽

Gibbs Random Field ◽

Simulation Techniques

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A canonical ensemble derivation of the McMillan-Mayer solution theory

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19832888 ◽

1983 ◽

Vol 48 (10) ◽

pp. 2888-2892 ◽

Cited By ~ 2

Author(s):

Vilém Kodýtek

Keyword(s):

Free Energy ◽

Partition Function ◽

Energy Function ◽

Special Function ◽

Helmholtz Free Energy ◽

Canonical Ensemble ◽

Free Energy Function ◽

Solution Theory ◽

Pure Solvent ◽

The Common

A special free energy function is defined for a solution in the osmotic equilibrium with pure solvent. The partition function of the solution is derived at the McMillan-Mayer level and it is related to this special function in the same manner as the common partition function of the system to its Helmholtz free energy.

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