Standard

Accurate ab initio calculation of molecular constants. / Kotochigova, S.; Tupitsyn, I.

в: Journal of Research of the National Institute of Standards and Technology, Том 103, № 2, 01.01.1998, стр. 201-204.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Kotochigova, S & Tupitsyn, I 1998, 'Accurate ab initio calculation of molecular constants', Journal of Research of the National Institute of Standards and Technology, Том. 103, № 2, стр. 201-204. https://doi.org/10.6028/jres.103.013

APA

Kotochigova, S., & Tupitsyn, I. (1998). Accurate ab initio calculation of molecular constants. Journal of Research of the National Institute of Standards and Technology, 103(2), 201-204. https://doi.org/10.6028/jres.103.013

Vancouver

Kotochigova S, Tupitsyn I. Accurate ab initio calculation of molecular constants. Journal of Research of the National Institute of Standards and Technology. 1998 Янв. 1;103(2):201-204. https://doi.org/10.6028/jres.103.013

Author

Kotochigova, S. ; Tupitsyn, I. / Accurate ab initio calculation of molecular constants. в: Journal of Research of the National Institute of Standards and Technology. 1998 ; Том 103, № 2. стр. 201-204.

BibTeX

@article{f048769dab764af58f9902898ab4c333,
title = "Accurate ab initio calculation of molecular constants",
abstract = "Molecular constants have been computed for the ground states 2Π of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many-electron atomic determinants. Full configuration interaction (CI) with nonorthogonal basis leads to the accurate calculation of molecular constants such as dissociation energy, equilibrium bond distance, vibrational and rotational constants with an agreement to the experimental data within a few percent.",
keywords = "Diatomic molecule, Dissociation energy, Equilibrium bond distance, Molecular constants, Molecule, OH molecule, Valence-bond method, Vibrational and rotational constants",
author = "S. Kotochigova and I. Tupitsyn",
year = "1998",
month = jan,
day = "1",
doi = "10.6028/jres.103.013",
language = "English",
volume = "103",
pages = "201--204",
journal = "J Res Nat Bur Stand Sec A Phys Chem",
issn = "1044-677X",
publisher = "National Institute of Standards and Technology",
number = "2",

}

RIS

TY - JOUR

T1 - Accurate ab initio calculation of molecular constants

AU - Kotochigova, S.

AU - Tupitsyn, I.

PY - 1998/1/1

Y1 - 1998/1/1

N2 - Molecular constants have been computed for the ground states 2Π of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many-electron atomic determinants. Full configuration interaction (CI) with nonorthogonal basis leads to the accurate calculation of molecular constants such as dissociation energy, equilibrium bond distance, vibrational and rotational constants with an agreement to the experimental data within a few percent.

AB - Molecular constants have been computed for the ground states 2Π of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many-electron atomic determinants. Full configuration interaction (CI) with nonorthogonal basis leads to the accurate calculation of molecular constants such as dissociation energy, equilibrium bond distance, vibrational and rotational constants with an agreement to the experimental data within a few percent.

KW - Diatomic molecule

KW - Dissociation energy

KW - Equilibrium bond distance

KW - Molecular constants

KW - Molecule

KW - OH molecule

KW - Valence-bond method

KW - Vibrational and rotational constants

UR - http://www.scopus.com/inward/record.url?scp=0347008935&partnerID=8YFLogxK

U2 - 10.6028/jres.103.013

DO - 10.6028/jres.103.013

M3 - Article

AN - SCOPUS:0347008935

VL - 103

SP - 201

EP - 204

JO - J Res Nat Bur Stand Sec A Phys Chem

JF - J Res Nat Bur Stand Sec A Phys Chem

SN - 1044-677X

IS - 2

ER -

ID: 49763246