Recalibration of a single-valued double many-body expansion potential energy surface for ground-state hydroperoxy and dynamics calculations for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction

Ground State ◽

Energy Surface ◽

Dynamics Study of the Reaction S + O2→ SO + O and Its Reverse on a Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State SO2

10.1021/jp0301305 ◽

2003 ◽

Vol 107 (28) ◽

pp. 5369-5374 ◽

Cited By ~ 7

Author(s):

S. P. J. Rodrigues ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Ground State ◽

Energy Surface ◽

Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2

Journal of Computational Chemistry ◽

10.1002/jcc.23310 ◽

2013 ◽

Vol 34 (19) ◽

pp. 1686-1696 ◽

Cited By ~ 24

Author(s):

Yongqing Li ◽

Jiuchuang Yuan ◽

Maodu Chen ◽

Fengcai Ma ◽

Mengtao Sun

Keyword(s):

Potential Energy ◽

Ground State ◽

Energy Surface ◽

Basis Set ◽

Many Body ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

Quasiclassical trajectory calculations of the thermal rate coefficient for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction on realistic double many-body expansion potential energy surfaces for ground-state hydroperoxy

The Journal of Physical Chemistry ◽

10.1021/j100326a059 ◽

1988 ◽

Vol 92 (15) ◽

pp. 4552-4555 ◽

Cited By ~ 42

Author(s):

L. A. M. Quintales ◽

A. J. C. Varandas ◽

J. M. Alvarino

Keyword(s):

Hydrogen Atom ◽

Oxygen Atom ◽

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Rate Coefficient ◽

Many Body ◽

Trajectory Calculations ◽

Energy Surfaces

Double many-body expansion potential energy surface for ground-state HO3

Molecular Physics ◽

10.1080/002689797171607 ◽

1997 ◽

Vol 91 (2) ◽

pp. 301-318 ◽

Cited By ~ 32

Author(s):

A. J. C. VARANDAS ◽

H. G. YU

Keyword(s):

Potential Energy ◽

Ground State ◽

Energy Surface ◽

Ab-Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the Electronic Ground State of the Ammonia Molecule

10.1021/jp1019685 ◽

2010 ◽

Vol 114 (24) ◽

pp. 6669-6680 ◽

Cited By ~ 17

Author(s):

Y. Q. Li ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Energy Surface ◽

Electronic Ground State ◽

Ammonia Molecule ◽

Many Body ◽

Electronic Ground

Double many-body expansion potential energy surface for ground-state HO3

Molecular Physics ◽

10.1080/00268979709482720 ◽

1997 ◽

Vol 91 (2) ◽

pp. 301-318 ◽

Cited By ~ 7

Author(s):

A.J. C. VARANDAS ◽

H.G. YU

Keyword(s):

Potential Energy ◽

Ground State ◽

Energy Surface ◽

New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations†

10.1021/jp051434p ◽

2006 ◽

Vol 110 (2) ◽

pp. 485-493 ◽

Cited By ~ 30

Author(s):

A. J. C. Varandas ◽

S. P. J. Rodrigues

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Energy Surface ◽

Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO2

10.1021/jp503744x ◽

2014 ◽

Vol 118 (26) ◽

pp. 4851-4862 ◽

Cited By ~ 4

Author(s):

O. B. M. Teixeira ◽

V. C. Mota ◽

J. M. Garcia de la Vega ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Ground State ◽

Energy Surface ◽

Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2

10.1021/jp013482p ◽

2002 ◽

Vol 106 (3) ◽

pp. 556-562 ◽

Cited By ~ 18

Author(s):

S. P. J. Rodrigues ◽

J. A. Sabín ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Ground State ◽

Energy Surface ◽

Refining to near spectroscopic accuracy the double many-body expansion potential energy surface for ground-state NH2

Chemical Physics Letters ◽

10.1016/j.cplett.2011.09.050 ◽

2011 ◽

Vol 516 (1-3) ◽

pp. 17-22 ◽

Cited By ~ 13

Author(s):

S.P.J. Rodrigues ◽

A.C.G. Fontes ◽

Y.Q. Li ◽

A.J.C. Varandas

Keyword(s):

Potential Energy ◽

Ground State ◽

Energy Surface ◽