Ab Initio Molecular Orbital Study of Na(H2O)n (n = 1-6) Clusters and Their Ions. Comparison of Electronic Structure of the "Surface" and "Interior" Complexes

Kenro Hashimoto; Keiji Morokuma

doi:10.1021/ja00104a024

Ab Initio Molecular Orbital Study of Na(H2O)n (n = 1-6) Clusters and Their Ions. Comparison of Electronic Structure of the "Surface" and "Interior" Complexes

Journal of the American Chemical Society ◽

10.1021/ja00104a024 ◽

1994 ◽

Vol 116 (25) ◽

pp. 11436-11443 ◽

Cited By ~ 86

Author(s):

Kenro Hashimoto ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Ab initio molecular orbital study on the electronic structure of some excited hydrogen-bonding systems

The Journal of Physical Chemistry ◽

10.1021/j150650a002 ◽

1984 ◽

Vol 88 (6) ◽

pp. 1052-1055 ◽

Cited By ~ 17

Author(s):

Hidetsugu Tanaka ◽

Kichisuke Nishimoto

Keyword(s):

Hydrogen Bonding ◽

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Bonding Systems

The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)57:6<1121::aid-qua10>3.0.co;2-a ◽

1996 ◽

Vol 57 (6) ◽

pp. 1121-1129 ◽

Cited By ~ 10

Author(s):

K. D. Schierbaum ◽

Wei-Xing Xu

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Intrinsic Defects ◽

Molecular Orbital Study ◽

Orbital Study

Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Organometallics ◽

10.1021/om00036a019 ◽

1993 ◽

Vol 12 (12) ◽

pp. 4788-4798 ◽

Cited By ~ 7

Author(s):

Jean Frederic Riehl ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Rotational Barrier ◽

Molecular Orbital Study ◽

Orbital Study

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp3(.mu.-H)3(.mu.3-H)2, Ru3Cp3(.mu.-H)6+, and Ru3Cp3(.mu.-H)3 and Rearrangement of Ru3Cp3(.mu.-H)3(.mu.3:.eta.2-HCCR')

Organometallics ◽

10.1021/om00024a023 ◽

1994 ◽

Vol 13 (12) ◽

pp. 4765-4780 ◽

Cited By ~ 7

Author(s):

Jean-Frederic Riehl ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Electronic Structure of Bis(2,4-pentanedionato-O,O‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study

Inorganic Chemistry ◽

10.1021/ic951457q ◽

1996 ◽

Vol 35 (13) ◽

pp. 3885-3890 ◽

Cited By ~ 19

Author(s):

Santo Di Bella ◽

Giuseppe Lanza ◽

Antonino Gulino ◽

Ignazio Fragalà

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectroscopy ◽

Electronic Spectroscopy ◽

Molecular Orbital Study ◽

Orbital Study

Ab initio molecular orbital study of the geometric and electronic structure of dimethylsulfurdiimine

Inorganica Chimica Acta ◽

10.1016/s0020-1693(00)88041-x ◽

1984 ◽

Vol 90 (2) ◽

pp. 105-109 ◽

Cited By ~ 9

Author(s):

S. Millefiori ◽

A. Millefiori ◽

G. Granozzi

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

ChemInform Abstract: ELECTRONIC STRUCTURE AND MOLECULAR CONFORMATION OF FURAN AND PYRROLE AZOMETHINES. AN AB INITIO MOLECULAR ORBITAL STUDY

Chemischer Informationsdienst ◽

10.1002/chin.198151082 ◽

1981 ◽

Vol 12 (51) ◽

Author(s):

S. MILLEFIORI ◽

A. MILLEFIORI

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Conformation ◽

Molecular Orbital Study ◽

Orbital Study

ChemInform Abstract: AB INITIO MOLECULAR ORBITAL STUDY OF THE GEOMETRIC AND ELECTRONIC STRUCTURE OF DIMETHYLSULFURDIIMINE

Chemischer Informationsdienst ◽

10.1002/chin.198511078 ◽

1985 ◽

Vol 16 (11) ◽

Author(s):

S. MILLEFIORI ◽

A. MILLEFIORI ◽

G. GRANOZZI

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Electronic structure and molecular orbital study of the first excited state of the high-efficiency blue OLED material bis(2-methyl-8-quinolinolato)aluminum(III) hydroxide complex from ab initio and TD-B3LYP

International Journal of Quantum Chemistry ◽

10.1002/qua.10803 ◽

2003 ◽

Vol 97 (6) ◽

pp. 992-1001 ◽

Cited By ~ 11

Author(s):

Hong-Ze Gao ◽

Zhong-Min Su ◽

Chun-Sheng Qin ◽

Ri-Gen Mo ◽

Yu-He Kan

Keyword(s):

Electronic Structure ◽

Excited State ◽

Ab Initio ◽

Molecular Orbital ◽

High Efficiency ◽

Molecular Orbital Study ◽

Orbital Study ◽

First Excited State

Ab initio molecular orbital study of the molecular and electronic structure of FeCH+2 and of the reaction mechanism of FeCH+2+H2

The Journal of Chemical Physics ◽

10.1063/1.467883 ◽

1994 ◽

Vol 101 (12) ◽

pp. 10697-10707 ◽

Cited By ~ 28

Author(s):

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Electronic Structure ◽

Reaction Mechanism ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Molecular And Electronic Structure

Ab Initio Molecular Orbital Study of Na(H2O)n (n = 1-6) Clusters and Their Ions. Comparison of Electronic Structure of the "Surface" and "Interior" Complexes

Ab initio molecular orbital study on the electronic structure of some excited hydrogen-bonding systems

The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

Ab initio molecular orbital study of the electronic structure and the rotational barrier of benzene in the helicopter complex Os3(CO)9(C6H6)

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp*3(.mu.-H)3(.mu.3-H)2, Ru3Cp*3(.mu.-H)6+, and Ru3Cp*3(.mu.-H)3 and Rearrangement of Ru3Cp*3(.mu.-H)3(.mu.3:.eta.2-HCCR')

Electronic Structure of Bis(2,4-pentanedionato-O,O‘)oxovanadium(IV). A Photoelectron Spectroscopy, Electronic Spectroscopy, and ab Initio Molecular Orbital Study

Ab initio molecular orbital study of the geometric and electronic structure of dimethylsulfurdiimine

ChemInform Abstract: ELECTRONIC STRUCTURE AND MOLECULAR CONFORMATION OF FURAN AND PYRROLE AZOMETHINES. AN AB INITIO MOLECULAR ORBITAL STUDY

ChemInform Abstract: AB INITIO MOLECULAR ORBITAL STUDY OF THE GEOMETRIC AND ELECTRONIC STRUCTURE OF DIMETHYLSULFURDIIMINE

Electronic structure and molecular orbital study of the first excited state of the high-efficiency blue OLED material bis(2-methyl-8-quinolinolato)aluminum(III) hydroxide complex from ab initio and TD-B3LYP

Ab initio molecular orbital study of the molecular and electronic structure of FeCH+2 and of the reaction mechanism of FeCH+2+H2

Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp3(.mu.-H)3(.mu.3-H)2, Ru3Cp3(.mu.-H)6+, and Ru3Cp3(.mu.-H)3 and Rearrangement of Ru3Cp3(.mu.-H)3(.mu.3:.eta.2-HCCR')