Molecular electric properties and nuclear and vibrational relaxation an ab initio study of HF, CH<inf>4</inf> and C<inf>2</inf>H<inf>4</inf>

Josep Martí; José Luis Andrés; Juan Bertrán; Miquel Duranj

doi:10.1080/00268979300102501

Molecular electric properties and nuclear and vibrational relaxation an ab initio study of HF, CH<inf>4</inf> and C<inf>2</inf>H<inf>4</inf>

Josep Martí, José Luis Andrés, Juan Bertrán, Miquel Duranj

Departament de Química

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The effects of nuclear relaxation and change in vibrational molecular energy are accounted for in the theoretical determination of the molecular properties of HF, CH4, and C2H4. A method based on a finite-difference technique is employed. An analysis of the influence of these contributions versus the purely electronic contribution is made, together with an appraisal of the effect of vibrational excitation. © 1993 Taylor & Francis Group, LLC.

Idioma original	Anglès
Pàgines (de-a)	625-633
Revista	Molecular Physics
Volum	80
Número	3
DOIs	https://doi.org/10.1080/00268979300102501
Estat de la publicació	Publicada - 20 d’oct. 1993

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10.1080/00268979300102501

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title = "Molecular electric properties and nuclear and vibrational relaxation an ab initio study of HF, CH4 and C2H4",

abstract = "The effects of nuclear relaxation and change in vibrational molecular energy are accounted for in the theoretical determination of the molecular properties of HF, CH4, and C2H4. A method based on a finite-difference technique is employed. An analysis of the influence of these contributions versus the purely electronic contribution is made, together with an appraisal of the effect of vibrational excitation. {\textcopyright} 1993 Taylor \& Francis Group, LLC.",

author = "Josep Mart{\'i} and Andr{\'e}s, \{Jos{\'e} Luis\} and Juan Bertr{\'a}n and Miquel Duranj",

year = "1993",

month = oct,

day = "20",

doi = "10.1080/00268979300102501",

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volume = "80",

pages = "625--633",

journal = "Molecular Physics",

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TY - JOUR

T1 - Molecular electric properties and nuclear and vibrational relaxation an ab initio study of HF, CH4 and C2H4

AU - Martí, Josep

AU - Andrés, José Luis

AU - Bertrán, Juan

AU - Duranj, Miquel

PY - 1993/10/20

Y1 - 1993/10/20

N2 - The effects of nuclear relaxation and change in vibrational molecular energy are accounted for in the theoretical determination of the molecular properties of HF, CH4, and C2H4. A method based on a finite-difference technique is employed. An analysis of the influence of these contributions versus the purely electronic contribution is made, together with an appraisal of the effect of vibrational excitation. © 1993 Taylor & Francis Group, LLC.

AB - The effects of nuclear relaxation and change in vibrational molecular energy are accounted for in the theoretical determination of the molecular properties of HF, CH4, and C2H4. A method based on a finite-difference technique is employed. An analysis of the influence of these contributions versus the purely electronic contribution is made, together with an appraisal of the effect of vibrational excitation. © 1993 Taylor & Francis Group, LLC.

UR - https://www.scopus.com/pages/publications/0342724207

U2 - 10.1080/00268979300102501

DO - 10.1080/00268979300102501

M3 - Article

SN - 0026-8976

VL - 80

SP - 625

EP - 633

JO - Molecular Physics

JF - Molecular Physics

IS - 3

ER -

Molecular electric properties and nuclear and vibrational relaxation an ab initio study of HF, CH<inf>4</inf> and C<inf>2</inf>H<inf>4</inf>

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