2008
DOI: 10.1002/qua.21584
|View full text |Cite
|
Sign up to set email alerts
|

Abstract: To study the hydrogen isotope effects in a series of diatomic molecules and water dimers we have created the any particle molecular orbital computer package (APMO). The current version of the APMO code is an implementation of the nuclear orbital and molecular orbital approaches (NMO) at the Hartree-Fock level of theory. We have applied the APMO code to a variety of systems to elucidate the isotope effects on electronic wave functions, geometries and hydrogen bonds. We have studied the isotope effect on the dip… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
2

Citation Types

2
76
0
1

Year Published

2009
2009
2018
2018

Publication Types

Select...
7

Relationship

4
3

Authors

Journals

citations
Cited by 61 publications
(79 citation statements)
references
References 24 publications
2
76
0
1
Order By: Relevance
“…46 The APMO approach is based on multi-component wavefunctions that employ Gaussian-type functions (GTFs) as basis sets, along the lines of conventional electronic structure methods. This feature allows the calculation of polyatomic systems comprising any type and number of quantum species, such as molecules where electrons and nuclei are treated simultaneously as quantum particles 44,45,[47][48][49][50][51][52][53] and molecules with negative muons. 54, 55 Similar multicomponent methods based on GTFs has been proposed by several research groups, including the Multicomponent Molecular Orbital method (MCMO), 56 the Nuclear Orbital plus Molecular Orbital (NOMO) method, 57 and the Nuclear-Electronic Orbital (NEO) approach.…”
mentioning
confidence: 99%
“…46 The APMO approach is based on multi-component wavefunctions that employ Gaussian-type functions (GTFs) as basis sets, along the lines of conventional electronic structure methods. This feature allows the calculation of polyatomic systems comprising any type and number of quantum species, such as molecules where electrons and nuclei are treated simultaneously as quantum particles 44,45,[47][48][49][50][51][52][53] and molecules with negative muons. 54, 55 Similar multicomponent methods based on GTFs has been proposed by several research groups, including the Multicomponent Molecular Orbital method (MCMO), 56 the Nuclear Orbital plus Molecular Orbital (NOMO) method, 57 and the Nuclear-Electronic Orbital (NEO) approach.…”
mentioning
confidence: 99%
“…This value is overestimated by a factor of 28 by our HF:FCI calculations which is similar to factor of 30 obtained from earlier HF:HF calculations. 60 As extensively discussed by Ishimoto et al, 43 the inclusion of electron-nuclear correlation is very important to obtain μ values in good agreement with the experimental measurements. In fact, by resorting to the FCI fully variational MO method (see Sec.…”
Section: Isotopomers Of Molecular Hydrogen: Prototype Model Systemsmentioning
confidence: 73%
“…The isotopomers of molecular hydrogen are prototype model systems to test the robustness of ENMO approaches and computational implementations 43,60 by virtue of their relative simplicity. The highly accurate non-BO calculations on these systems have been carried out by Adamowicz and collaborators [88][89][90][91] using an internal rotationally invariant molecular Hamiltonian and explicitly correlated GTFs, and including relativistic corrections to the resulting energies.…”
Section: Isotopomers Of Molecular Hydrogen: Prototype Model Systemsmentioning
confidence: 99%
See 2 more Smart Citations