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

1978 ◽  
Vol 100 (16) ◽  
pp. 5012-5017 ◽  
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

Ab initio calculation of potential energy surfaces for the three lowest triplet states (1 3A′′,1 3A,2 3A′′) of PH(X,A)–He

1997 ◽  
Vol 106 (18) ◽  
pp. 7637-7641 ◽  
Author(s):  
Ch. Kolczewski ◽  
K. Fink ◽  
V. Staemmler ◽  
L. Neitsch
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Triplet States ◽  
Energy Surfaces

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

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.

Master equation lumping for multi-well potential energy surfaces: a bridge between ab initio based rate constant calculations and large kinetic mechanisms

2021 ◽  
pp. 129954
Author(s):  
Luna Pratali Maffei ◽  
Matteo Pelucchi ◽  
Carlo Cavallotti ◽  
Andrea Bertolino ◽  
Tiziano Faravelli
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Master Equation ◽  
Rate Constant ◽  
Potential Energy Surfaces ◽  
Kinetic Mechanisms ◽  
Energy Surfaces

scholarly journals Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction

2010 ◽  
Vol 133 (12) ◽  
pp. 124311 ◽  
Author(s):  
Massimiliano Bartolomei ◽  
Estela Carmona-Novillo ◽  
Marta I. Hernández ◽  
José Campos-Martínez ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces

Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

1998 ◽  
Vol 109 (17) ◽  
pp. 7224-7237 ◽  
Author(s):  
J. F. Castillo ◽  
B. Hartke ◽  
H.-J. Werner ◽  
F. J. Aoiz ◽  
L. Bañares ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Molecular Beam ◽  
Quantum Mechanical ◽  
Energy Surfaces
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