Valence-State Atoms in Molecules. 7. Influence of Polarization and Bond-Charge on Spectroscopic Constants of Diatomic Molecules

Kelling J. Donald; Willem H. Mulder; László von Szentpály

doi:10.1021/jp035902b

Valence-State Atoms in Molecules. 7. Influence of Polarization and Bond-Charge on Spectroscopic Constants of Diatomic Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp035902b ◽

2004 ◽

Vol 108 (4) ◽

pp. 595-606 ◽

Cited By ~ 12

Author(s):

Kelling J. Donald ◽

Willem H. Mulder ◽

László von Szentpály

Keyword(s):

Valence State ◽

Diatomic Molecules ◽

Atoms In Molecules ◽

Spectroscopic Constants ◽

Bond Charge

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Accuracy of Computed Spectroscopic Constants from Hartree—Fock Wavefunctions for Diatomic Molecules

The Journal of Chemical Physics ◽

10.1063/1.1724878 ◽

1964 ◽

Vol 40 (1) ◽

pp. 243-244 ◽

Cited By ~ 19

Author(s):

A. D. McLean

Keyword(s):

Diatomic Molecules ◽

Spectroscopic Constants ◽

Hartree Fock

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Localized atomic orbitals for atoms in molecules. II. Diatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.440315 ◽

1980 ◽

Vol 73 (4) ◽

pp. 1789-1804 ◽

Cited By ~ 5

Author(s):

Keith H. Aufderheide ◽

Alice Chung‐Phillips

Keyword(s):

Diatomic Molecules ◽

Atoms In Molecules ◽

Atomic Orbitals

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Interpretation of spectroscopic constants of the asymptotically correct series for energies of rovibrational states of diatomic molecules

10.1117/12.131140 ◽

1992 ◽

Author(s):

Alexander V. Burenin ◽

M. Y. Ryabikin

Keyword(s):

Diatomic Molecules ◽

Spectroscopic Constants ◽

Rovibrational States

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Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.20330 ◽

2005 ◽

Vol 27 (2) ◽

pp. 163-173 ◽

Cited By ~ 11

Author(s):

Chantal T. Falzon ◽

Delano P. Chong ◽

Feng Wang

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Diatomic Molecules ◽

Time Dependent ◽

Spectroscopic Constants ◽

Functional Theory ◽

Dependent Density

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Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.1386412 ◽

2001 ◽

Vol 115 (6) ◽

pp. 2439-2448 ◽

Cited By ~ 26

Author(s):

Mutasem Omar Sinnokrot ◽

C. David Sherrill

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Diatomic Molecules ◽

Spectroscopic Constants ◽

Functional Theory

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Hybrid Coupled Cluster Methods Based on the Split Virtual Orbitals: Barrier Heights of Reactions and Spectroscopic Constants of Open-Shell Diatomic Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp309218q ◽

2013 ◽

Vol 117 (3) ◽

pp. 626-632 ◽

Cited By ~ 2

Author(s):

Zhuangfei Kou ◽

Jun Shen ◽

Enhua Xu ◽

Shuhua Li

Keyword(s):

Diatomic Molecules ◽

Open Shell ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Barrier Heights ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Virtual Orbitals

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The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces

Chemical Physics ◽

10.1016/j.chemphys.2011.10.023 ◽

2012 ◽

Vol 401 ◽

pp. 113-118 ◽

Cited By ~ 3

Author(s):

Zhuangfei Kou ◽

Jun Shen ◽

Enhua Xu ◽

Shuhua Li

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Diatomic Molecules ◽

Open Shell ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Bond Breaking ◽

Cluster Approach ◽

Hybrid Treatment ◽

Energy Surfaces

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Spectroscopic constants of diatomic molecules computed correcting Hartree-Fock or general-valence-bond potential-energy curves with correlation-energy functionals

Physical Review A ◽

10.1103/physreva.45.4407 ◽

1992 ◽

Vol 45 (7) ◽

pp. 4407-4420 ◽

Cited By ~ 22

Author(s):

José M. Pérez-Jordá ◽

Emilio San-Fabián ◽

Federico Moscardó

Keyword(s):

Potential Energy ◽

Correlation Energy ◽

Diatomic Molecules ◽

Valence Bond ◽

Potential Energy Curves ◽

Spectroscopic Constants ◽

Energy Functionals ◽

Hartree Fock

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Systematics of spectroscopic constants of homonuclear diatomic molecules

Chemical Physics ◽

10.1016/j.chemphys.2007.10.018 ◽

2007 ◽

Vol 342 (1-3) ◽

pp. 297-308 ◽

Cited By ~ 11

Author(s):

Y.P. Varshni

Keyword(s):

Diatomic Molecules ◽

Spectroscopic Constants ◽

Homonuclear Diatomic Molecules

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Development of the Bond‐Charge Model for Vibrating Diatomic Molecules

The Journal of Chemical Physics ◽

10.1063/1.1676736 ◽

1971 ◽

Vol 55 (9) ◽

pp. 4197-4202 ◽

Cited By ~ 29

Author(s):

Gary Simons ◽

Robert G. Parr

Keyword(s):

Diatomic Molecules ◽

Charge Model ◽

Bond Charge ◽

Bond Charge Model

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