Three states global fittings with improved long range: singlet and triplet states of H+3

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04100a ◽

2021 ◽

Author(s):

Alfredo Aguado ◽

Octavio Roncero ◽

Cristina Sanz-Sanz

Keyword(s):

Potential Energy ◽

Long Range ◽

Potential Energy Surfaces ◽

Triplet States ◽

Matrix Elements ◽

Coupling Matrix ◽

Singlet And Triplet States ◽

Lower Singlet ◽

Energy Surfaces

Full dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H+3 are developed, providing analytic derivatives and non-adiabatic coupling matrix elements.

Potential energy surfaces of cyclobutadiene: ab initio SCF and CI calculations for the low-lying singlet and triplet states

Journal of the American Chemical Society ◽

10.1021/ja00484a016 ◽

1978 ◽

Vol 100 (16) ◽

pp. 5012-5017 ◽

Cited By ~ 67

Author(s):

J. A. Jafri ◽

M. D. Newton

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Triplet States ◽

Singlet And Triplet States ◽

Energy Surfaces ◽

Ci Calculations

A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet states

The Journal of Chemical Physics ◽

10.1063/1.472494 ◽

1996 ◽

Vol 105 (15) ◽

pp. 6439-6454 ◽

Cited By ~ 67

Author(s):

A. M. Mebel ◽

A. Luna ◽

M. C. Lin ◽

K. Morokuma

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Functional Study ◽

Triplet States ◽

Density Functional Study ◽

Singlet And Triplet States ◽

Energy Surfaces

ChemInform Abstract: POTENTIAL ENERGY SURFACES OF CYCLOBUTADIENE- AB INITIO SCF AND CI CALCULATIONS FOR THE LOW-LYING SINGLET AND TRIPLET STATES

Chemischer Informationsdienst ◽

10.1002/chin.197846071 ◽

1978 ◽

Vol 9 (46) ◽

Author(s):

J. A. JAFRI ◽

M. D. NEWTON

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Triplet States ◽

Singlet And Triplet States ◽

Energy Surfaces ◽

Ci Calculations

The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces

Theoretical Chemistry Accounts ◽

10.1007/s002140050309 ◽

1998 ◽

Vol 99 (2) ◽

pp. 95-99 ◽

Cited By ~ 565

Author(s):

Jeremy N. Harvey ◽

Massimiliano Aschi ◽

Helmut Schwarz ◽

Wolfram Koch

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Minimum Energy ◽

Hybrid Approach ◽

Triplet States ◽

Phenyl Cation ◽

Singlet And Triplet States ◽

Energy Surfaces

Erratum: “Analytic Morse/long-range potential energy surfaces and ‘adiabatic-hindered-rotor’ treatment for a symmetric top-linear molecule dimer: A case study of CH3F–H2” [J. Chem. Phys. 148, 124302 (2018)]

The Journal of Chemical Physics ◽

10.1063/1.5105344 ◽

2019 ◽

Vol 150 (20) ◽

pp. 209901 ◽

Cited By ~ 1

Author(s):

Xiao-Long Zhang ◽

Yong-Tao Ma ◽

Yu Zhai ◽

Hui Li

Keyword(s):

Potential Energy ◽

Long Range ◽

Potential Energy Surfaces ◽

Chem Phys ◽

Linear Molecule ◽

Range Potential ◽

Energy Surfaces

Mapping the Potential Energy Surfaces of the 1,6-Diphenyl-1,3,5-hexatriene Ground and Triplet States

Journal of the American Chemical Society ◽

10.1021/ja982551j ◽

1999 ◽

Vol 121 (5) ◽

pp. 895-902 ◽

Cited By ~ 11

Author(s):

Jack Saltiel ◽

Janell M. Crowder ◽

Shujun Wang

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Triplet States ◽

Energy Surfaces

Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2–H2

The Journal of Chemical Physics ◽

10.1063/1.3428619 ◽

2010 ◽

Vol 132 (21) ◽

pp. 214309 ◽

Cited By ~ 43

Author(s):

Hui Li ◽

Pierre-Nicholas Roy ◽

Robert J. Le Roy

Keyword(s):

Potential Energy ◽

Long Range ◽

Infrared Spectra ◽

Potential Energy Surfaces ◽

Range Potential ◽

Energy Surfaces

Long-range features of the F-HBr and F-HI potential energy surfaces from crossed molecular-beam experiments: a model analysis

Chemical Physics Letters ◽

10.1016/0009-2614(91)90080-s ◽

1991 ◽

Vol 177 (6) ◽

pp. 536-542 ◽

Cited By ~ 2

Author(s):

Lev Yu. Rusin ◽

Mikhail B. Sevryuk ◽

J.Peter Toennies

Keyword(s):

Potential Energy ◽

Long Range ◽

Potential Energy Surfaces ◽

Molecular Beam ◽

Model Analysis ◽

Energy Surfaces ◽

Crossed Molecular Beam

Theoretical studies of fine‐structure effects and long‐range forces: Potential‐energy surfaces and reactivity of O(3P)+OH(2Π)

The Journal of Chemical Physics ◽

10.1063/1.457986 ◽

1990 ◽

Vol 92 (4) ◽

pp. 2423-2439 ◽

Cited By ~ 92

Author(s):

M. M. Graff ◽

A. F. Wagner

Keyword(s):

Fine Structure ◽

Potential Energy ◽

Long Range ◽

Potential Energy Surfaces ◽

Theoretical Studies ◽

Energy Surfaces

Long-range features of potential energy surfaces for the interaction of fluorine atoms with hydrogen chloride, hydrogen bromide, and hydrogen iodide from crossed molecular beam experiments

The Journal of Physical Chemistry ◽

10.1021/j100174a044 ◽

1991 ◽

Vol 95 (21) ◽

pp. 8248-8255 ◽

Cited By ~ 18

Author(s):

Vincenzo Aquilanti ◽

David Cappelletti ◽

Fernando Pirani ◽

L. Yu. Rusin ◽

M. B. Sevryuk ◽

...

Keyword(s):

Potential Energy ◽

Hydrogen Chloride ◽

Long Range ◽

Potential Energy Surfaces ◽

Molecular Beam ◽

Hydrogen Bromide ◽

Hydrogen Iodide ◽

Energy Surfaces ◽

Crossed Molecular Beam