A complete CNDO force field for the in-plane vibrations of naphthalene

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A complete force field has been developed for the in-plane vibrations of naphthalene using the CNDO force method. To compensate for the systematic errors of the method four empirical scaling factors were introduced. The average deviation between the calculated and experimental frequencies is 16 cm-1. The CNDO force constants show good agreement with the results of a simplified VFF calculation published previously.

Original languageEnglish
Pages (from-to)63-70
Number of pages8
JournalJournal of Molecular Structure
Volume89
Issue number1-2
Publication statusPublished - Sep 1982

Fingerprint

Systematic errors
Naphthalene
Vibration
naphthalene
field theory (physics)
vibration
systematic errors
deviation
scaling

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science (miscellaneous)
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Structural Biology
  • Computational Theory and Mathematics

Cite this

A complete CNDO force field for the in-plane vibrations of naphthalene. / Grofcsik, A.; Kubinyi, M.; Fogarasi, G.

In: Journal of Molecular Structure, Vol. 89, No. 1-2, 09.1982, p. 63-70.

Research output: Contribution to journalArticle

@article{e8e85ec29fb94d42bf4325551e87b4bb,
title = "A complete CNDO force field for the in-plane vibrations of naphthalene",
abstract = "A complete force field has been developed for the in-plane vibrations of naphthalene using the CNDO force method. To compensate for the systematic errors of the method four empirical scaling factors were introduced. The average deviation between the calculated and experimental frequencies is 16 cm-1. The CNDO force constants show good agreement with the results of a simplified VFF calculation published previously.",
author = "A. Grofcsik and M. Kubinyi and G. Fogarasi",
year = "1982",
month = "9",
language = "English",
volume = "89",
pages = "63--70",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - A complete CNDO force field for the in-plane vibrations of naphthalene

AU - Grofcsik, A.

AU - Kubinyi, M.

AU - Fogarasi, G.

PY - 1982/9

Y1 - 1982/9

N2 - A complete force field has been developed for the in-plane vibrations of naphthalene using the CNDO force method. To compensate for the systematic errors of the method four empirical scaling factors were introduced. The average deviation between the calculated and experimental frequencies is 16 cm-1. The CNDO force constants show good agreement with the results of a simplified VFF calculation published previously.

AB - A complete force field has been developed for the in-plane vibrations of naphthalene using the CNDO force method. To compensate for the systematic errors of the method four empirical scaling factors were introduced. The average deviation between the calculated and experimental frequencies is 16 cm-1. The CNDO force constants show good agreement with the results of a simplified VFF calculation published previously.

UR - http://www.scopus.com/inward/record.url?scp=49049142674&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=49049142674&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:49049142674

VL - 89

SP - 63

EP - 70

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1-2

ER -