On the comparison between crude and adiabatic Born-Oppenheimer coupling elements

M.J.H. Kemper; J.M.F. van Dijk; H.M. Buck

doi:10.1016/0009-2614%2877%2985100-2

On the comparison between crude and adiabatic Born-Oppenheimer coupling elements

M.J.H. Kemper, J.M.F. van Dijk, H.M. Buck

Chemical Engineering and Chemistry

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

2 Citaten (Scopus)

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A comparison is made between the coupling elements arising from the crude and the adiabatic Born-Oppenheimer approximation. It is shown, that if one includes the differences between the vibrational states in these approximation, it is possible, within the harmonic approximation, that the crude coupling elements are equal to, or even less than, the adiabatic ones. Further, it is shown, which quantities should be known to decide for the better basis set.

Originele taal-2	Engels
Pagina's (van-tot)	590-592
Aantal pagina's	3
Tijdschrift	Chemical Physics Letters
Volume	48
Nummer van het tijdschrift	3
DOI's	https://doi.org/10.1016/0009-2614%2877%2985100-2 https://doi.org/10.1016/0009-2614(77)85100-2
Status	Gepubliceerd - 1977

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abstract = "A comparison is made between the coupling elements arising from the crude and the adiabatic Born-Oppenheimer approximation. It is shown, that if one includes the differences between the vibrational states in these approximation, it is possible, within the harmonic approximation, that the crude coupling elements are equal to, or even less than, the adiabatic ones. Further, it is shown, which quantities should be known to decide for the better basis set.",

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T1 - On the comparison between crude and adiabatic Born-Oppenheimer coupling elements

AU - Kemper, M.J.H.

AU - van Dijk, J.M.F.

AU - Buck, H.M.

PY - 1977

Y1 - 1977

N2 - A comparison is made between the coupling elements arising from the crude and the adiabatic Born-Oppenheimer approximation. It is shown, that if one includes the differences between the vibrational states in these approximation, it is possible, within the harmonic approximation, that the crude coupling elements are equal to, or even less than, the adiabatic ones. Further, it is shown, which quantities should be known to decide for the better basis set.

AB - A comparison is made between the coupling elements arising from the crude and the adiabatic Born-Oppenheimer approximation. It is shown, that if one includes the differences between the vibrational states in these approximation, it is possible, within the harmonic approximation, that the crude coupling elements are equal to, or even less than, the adiabatic ones. Further, it is shown, which quantities should be known to decide for the better basis set.

U2 - 10.1016/0009-2614%2877%2985100-2

DO - 10.1016/0009-2614%2877%2985100-2

M3 - Article

SN - 0009-2614

VL - 48

SP - 590

EP - 592

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

On the comparison between crude and adiabatic Born-Oppenheimer coupling elements

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