Potential energy surfaces and branching ratio of the dissociative recombination reaction HCNH++e−: An ab initio molecular orbital study

Yoko Shiba; Tsuneo Hirano; Umpei Nagashima; Keisaku Ishii

doi:10.1063/1.475443

Potential energy surfaces and branching ratio of the dissociative recombination reaction HCNH++e−: An ab initio molecular orbital study

The Journal of Chemical Physics ◽

10.1063/1.475443 ◽

1998 ◽

Vol 108 (2) ◽

pp. 698-705 ◽

Cited By ~ 41

Author(s):

Yoko Shiba ◽

Tsuneo Hirano ◽

Umpei Nagashima ◽

Keisaku Ishii

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Orbital ◽

Potential Energy Surfaces ◽

Branching Ratio ◽

Dissociative Recombination ◽

Recombination Reaction ◽

Molecular Orbital Study ◽

Orbital Study ◽

Energy Surfaces

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An ab initio molecular orbital study of the CH3O2 and CH3O2+ potential energy surfaces

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)03932-b ◽

1995 ◽

Vol 333 (1-2) ◽

pp. 135-145 ◽

Cited By ~ 8

Author(s):

Yu-San Cheung ◽

Wai-Kee Li

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Orbital ◽

Potential Energy Surfaces ◽

Molecular Orbital Study ◽

Orbital Study ◽

Energy Surfaces

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Complete basis set ab initio study of potential energy surfaces of the dissociation recombination reaction HCNH++e−

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00591-0 ◽

1999 ◽

Vol 487 (3) ◽

pp. 211-220 ◽

Cited By ~ 4

Author(s):

B.S Jursic

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Basis Set ◽

Recombination Reaction ◽

Ab Initio Study ◽

Complete Basis ◽

Complete Basis Set ◽

Energy Surfaces

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Potential energy surface for the C 2 H 4 +Cl 2 →C 2 H 4 Cl+Cl reaction: ab initio molecular orbital study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00411-0 ◽

2001 ◽

Vol 545 (1-3) ◽

pp. 225-232 ◽

Cited By ~ 1

Author(s):

Yuzuru Kurosaki

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Molecular Orbital ◽

Energy Surface ◽

Molecular Orbital Study ◽

Orbital Study

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Ab initio molecular orbital study of potential energy surface for the H2NO(2B1)→NO(2Π)+H2 reaction

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00370-x ◽

2000 ◽

Vol 507 (1-3) ◽

pp. 119-126 ◽

Cited By ~ 5

Author(s):

Yuzuru Kurosaki ◽

Toshiyuki Takayanagi

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Molecular Orbital ◽

Energy Surface ◽

Molecular Orbital Study ◽

Orbital Study

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An ab initio molecular orbital study of the argon hydride molecule-ions, ArH+ and ArD+, at the MP4(SDQ)/6-311++G(3df,3dp) level. II. The changes in bonding MOs during the Born–Oppenheimer stepwise scan of the internuclear potential energy of the X1Σ+ ground state of the molecule-ion

Chemical Physics Letters ◽

10.1016/s0009-2614(01)01193-9 ◽

2001 ◽

Vol 350 (1-2) ◽

pp. 181-188 ◽

Cited By ~ 4

Author(s):

C.J.H Schutte

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Orbital ◽

Ground State ◽

Molecular Orbital Study ◽

Orbital Study ◽

Level Ii ◽

Hydride Molecule

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An ab initio molecular orbital study of the C3H+ potential energy surface

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(89)85107-3 ◽

1989 ◽

Vol 184 (3-4) ◽

pp. 391-397 ◽

Cited By ~ 2

Author(s):

Jon Baker ◽

Siu-Cheuk Chan ◽

Kam-Yuen Wu ◽

Wai-Kee Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Molecular Orbital ◽

Energy Surface ◽

Molecular Orbital Study ◽

Orbital Study

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ChemInform Abstract: An ab initio Molecular Orbital Study of the GaH4 Potential Energy Surface.

ChemInform ◽

10.1002/chin.199344003 ◽

2010 ◽

Vol 24 (44) ◽

pp. no-no

Author(s):

Y.-S. CHEUNG ◽

N. L. MA ◽

W.-K. LI

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Molecular Orbital ◽

Energy Surface ◽

Molecular Orbital Study ◽

Orbital Study

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Ab initio molecular orbital calculations of potential energy surfaces for the N(4S, 2D, 2P)+H2 reactions

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00329-8 ◽

2000 ◽

Vol 321 (1-2) ◽

pp. 106-112 ◽

Cited By ~ 23

Author(s):

Toshiyuki Takayanagi ◽

Yuzuru Kurosaki ◽

Keiichi Yokoyama

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Orbital ◽

Potential Energy Surfaces ◽

Molecular Orbital Calculations ◽

Energy Surfaces

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Ab Initio Molecular Orbital Calculations of the Potential Energy Surfaces for the N(2D) + CH4Reaction

The Journal of Physical Chemistry A ◽

10.1021/jp972565w ◽

1998 ◽

Vol 102 (1) ◽

pp. 254-259 ◽

Cited By ~ 33

Author(s):

Yuzuru Kurosaki ◽

Toshiyuki Takayanagi ◽

Kei Sato ◽

Shigeru Tsunashima

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Orbital ◽

Potential Energy Surfaces ◽

Molecular Orbital Calculations ◽

Energy Surfaces

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AB initio molecular orbital studies of the structures and potential energy surfaces of the BeAlF5 and MgAlF5 complexes

Chemical Physics Letters ◽

10.1016/0009-2614(82)80172-3 ◽

1982 ◽

Vol 86 (5-6) ◽

pp. 467-471 ◽

Cited By ~ 8

Author(s):

L.A. Curtiss ◽

A. Heinricher

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Orbital ◽

Potential Energy Surfaces ◽

Energy Surfaces

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