The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

KL Bak; Stephan P. A. Sauer; Jens Oddershede; J. F. Ogilvie

doi:10.1039/b500992h

The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

KL Bak, Stephan P. A. Sauer, Jens Oddershede, J. F. Ogilvie

Universitetsbestyrelsen

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

Abstract

We present the first results from quantum-chemical calculation of a vibrational g-factor; the calculations were performed at the level of full configuration interaction using a basis set of aug-cc-pVQZ quality. The theoretical results are consistent with experimental results from analysis of pure rotational and vibration-rotational spectra of dihydrogen in six isotopic variants, in which calculated results for either the rotational g-factor or adiabatic corrections fits are employed to constraints of coefficients of radial functions from wave numbers of transitions. When fits are constrained with data for the rotational g-factor, we reproduce also the radial dependence of adiabatic corrections relative to their value at equilibrium internuclear separation.

Originalsprog	Engelsk
Tidsskrift	Physical Chemistry Chemical Physics
Vol/bind	7
Nummer	8
Sider (fra-til)	1747-1758
Antal sider	12
ISSN	1463-9076
DOI	https://doi.org/10.1039/b500992h
Status	Udgivet - 2005

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10.1039/b500992h

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title = "The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra",

abstract = "We present the first results from quantum-chemical calculation of a vibrational g-factor; the calculations were performed at the level of full configuration interaction using a basis set of aug-cc-pVQZ quality. The theoretical results are consistent with experimental results from analysis of pure rotational and vibration-rotational spectra of dihydrogen in six isotopic variants, in which calculated results for either the rotational g-factor or adiabatic corrections fits are employed to constraints of coefficients of radial functions from wave numbers of transitions. When fits are constrained with data for the rotational g-factor, we reproduce also the radial dependence of adiabatic corrections relative to their value at equilibrium internuclear separation.",

keywords = "BORN-OPPENHEIMER APPROXIMATION, DIATOMIC-MOLECULES, INTENSITY MEASUREMENTS, HYDROGEN MOLECULE, RAMAN-SPECTRA, GROUND-STATE, BASIS-SETS, QUADRUPOLE SPECTRUM, ISOTOPE DEPENDENCE, DEUTERIUM HYDRIDE",

author = "KL Bak and Sauer, {Stephan P. A.} and Jens Oddershede and Ogilvie, {J. F.}",

year = "2005",

doi = "10.1039/b500992h",

language = "English",

volume = "7",

pages = "1747--1758",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "ROYAL SOC CHEMISTRY",

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The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra. / Bak, KL; Sauer, Stephan P. A.; Oddershede, Jens et al.
I: Physical Chemistry Chemical Physics, Bind 7, Nr. 8, 2005, s. 1747-1758.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

AU - Bak, KL

AU - Sauer, Stephan P. A.

AU - Oddershede, Jens

AU - Ogilvie, J. F.

PY - 2005

Y1 - 2005

N2 - We present the first results from quantum-chemical calculation of a vibrational g-factor; the calculations were performed at the level of full configuration interaction using a basis set of aug-cc-pVQZ quality. The theoretical results are consistent with experimental results from analysis of pure rotational and vibration-rotational spectra of dihydrogen in six isotopic variants, in which calculated results for either the rotational g-factor or adiabatic corrections fits are employed to constraints of coefficients of radial functions from wave numbers of transitions. When fits are constrained with data for the rotational g-factor, we reproduce also the radial dependence of adiabatic corrections relative to their value at equilibrium internuclear separation.

AB - We present the first results from quantum-chemical calculation of a vibrational g-factor; the calculations were performed at the level of full configuration interaction using a basis set of aug-cc-pVQZ quality. The theoretical results are consistent with experimental results from analysis of pure rotational and vibration-rotational spectra of dihydrogen in six isotopic variants, in which calculated results for either the rotational g-factor or adiabatic corrections fits are employed to constraints of coefficients of radial functions from wave numbers of transitions. When fits are constrained with data for the rotational g-factor, we reproduce also the radial dependence of adiabatic corrections relative to their value at equilibrium internuclear separation.

KW - BORN-OPPENHEIMER APPROXIMATION

KW - DIATOMIC-MOLECULES

KW - INTENSITY MEASUREMENTS

KW - HYDROGEN MOLECULE

KW - RAMAN-SPECTRA

KW - GROUND-STATE

KW - BASIS-SETS

KW - QUADRUPOLE SPECTRUM

KW - ISOTOPE DEPENDENCE

KW - DEUTERIUM HYDRIDE

U2 - 10.1039/b500992h

DO - 10.1039/b500992h

M3 - Journal article

SN - 1463-9076

VL - 7

SP - 1747

EP - 1758

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 8

ER -

The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

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