Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO+MO/HF theory

Hiromi Nakai

doi:10.1002/qua.1106

Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO+MO/HF theory

International Journal of Quantum Chemistry ◽

10.1002/qua.1106 ◽

2002 ◽

Vol 86 (6) ◽

pp. 511-517 ◽

Cited By ~ 102

Author(s):

Hiromi Nakai

Keyword(s):

Ab Initio ◽

Simultaneous Determination ◽

Wave Functions ◽

Electronic Wave ◽

Oppenheimer Approximation ◽

Electronic Wave Functions

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Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation

International Journal of Quantum Chemistry ◽

10.1002/qua.21379 ◽

2007 ◽

Vol 107 (14) ◽

pp. 2849-2869 ◽

Cited By ~ 66

Author(s):

Hiromi Nakai

Keyword(s):

Simultaneous Determination ◽

Molecular Orbital ◽

Wave Functions ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Electronic Wave ◽

Oppenheimer Approximation ◽

Electronic Wave Functions

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Non-Born-Oppenheimer Theory for Simultaneous Determination of Nuclear and Electronic Wave Functions: Nuclear Orbital plus Molecular Orbital (NOMO) Theory

Molecular Science ◽

10.3175/molsci.1.a0010 ◽

2007 ◽

Vol 1 (1) ◽

pp. A0010-A0010 ◽

Cited By ~ 1

Author(s):

Hiromi Nakai ◽

Minoru Hoshino

Keyword(s):

Simultaneous Determination ◽

Molecular Orbital ◽

Wave Functions ◽

Electronic Wave ◽

Electronic Wave Functions

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Ab initio Hartree-Fock calculations of electronic wave functions for thec3?u state of H2

International Journal of Quantum Chemistry ◽

10.1002/qua.560070612 ◽

1973 ◽

Vol 7 (6) ◽

pp. 1175-1182

Author(s):

Donald G. Truhlar

Keyword(s):

Ab Initio ◽

Wave Functions ◽

Electronic Wave ◽

Hartree Fock ◽

Electronic Wave Functions

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Generalization of the Optimized-Basis-Set Multi-Configuration Spin-Coupled method for the ab initio calculation of atomic and molecular electronic wave functions

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)59:5<349::aid-qua1>3.0.co;2-y ◽

1996 ◽

Vol 59 (5) ◽

pp. 349-378 ◽

Cited By ~ 20

Author(s):

Fabio E. Penotti

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Wave Functions ◽

Basis Set ◽

Molecular Electronic ◽

Electronic Wave ◽

Coupled Method ◽

Electronic Wave Functions

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The optimized-basis-set multiconfiguration spin-coupled method for the ab initio calculation of atomic and molecular electronic wave functions

International Journal of Quantum Chemistry ◽

10.1002/qua.560460404 ◽

1993 ◽

Vol 46 (4) ◽

pp. 535-576 ◽

Cited By ~ 19

Author(s):

Fabio E. Penotti

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Wave Functions ◽

Basis Set ◽

Molecular Electronic ◽

Electronic Wave ◽

Coupled Method ◽

Electronic Wave Functions

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An efficient pseudo-spectral method for the description of atomic electronic wave functions – Application to the hydrogen atom in a uniform magnetic field

Chemical Physics ◽

10.1016/j.chemphys.2018.09.025 ◽

2018 ◽

Vol 515 ◽

pp. 299-314

Author(s):

Clemens Woywod ◽

Susmita Roy ◽

Kiran Sankar Maiti ◽

Kenneth Ruud

Keyword(s):

Magnetic Field ◽

Hydrogen Atom ◽

Spectral Method ◽

Uniform Magnetic Field ◽

Wave Functions ◽

Electronic Wave ◽

Electronic Wave Functions ◽

Pseudo Spectral Method ◽

Pseudo Spectral

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The reciprocal space properties of the electronic wave functions of the Penrose lattice

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/2/33/015 ◽

1990 ◽

Vol 2 (33) ◽

pp. 7043-7047 ◽

Cited By ~ 10

Author(s):

K Niizeki ◽

T Akamuatsu

Keyword(s):

Reciprocal Space ◽

Wave Functions ◽

Electronic Wave ◽

Electronic Wave Functions

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Understanding Electronic Wave Functions

Electron Correlations and Materials Properties ◽

10.1007/978-1-4615-4715-0_25 ◽

1999 ◽

pp. 429-438

Author(s):

D. M. Ceperley

Keyword(s):

Wave Functions ◽

Electronic Wave ◽

Electronic Wave Functions

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Looking at electronic wave functions on metal surfaces

Europhysics news ◽

10.1007/s00770-997-0148-8 ◽

1997 ◽

Vol 28 (5-6) ◽

pp. 148-150

Author(s):

Beat Briner

Keyword(s):

Metal Surfaces ◽

Wave Functions ◽

Electronic Wave ◽

Electronic Wave Functions

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Polynomial approximations of electronic wave functions

Journal of Mathematical Chemistry ◽

10.1007/s10910-011-9846-z ◽

2011 ◽

Vol 49 (8) ◽

pp. 1599-1623

Author(s):

A. I. Panin

Keyword(s):

Wave Functions ◽

Electronic Wave ◽

Polynomial Approximations ◽

Electronic Wave Functions

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