7 simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AMI model investigation of 3-methyl-4-nitroaniline crystal

Frédéric Gastet; Benoît Champagne

7 simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AMI model investigation of 3-methyl-4-nitroaniline crystal

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

A simple multiplicative scheme is proposed for the evaluation of the second-order nonlinear susceptibility of molecular crystals from the knowledge of the first hyperpolarizability of small molecular clusters. The principle of this new scheme is illustrated at the semiempirical AMI level for 3-methyl-4-nitroaniline crystal.

langue originale	Anglais
Pages (de - à)	1366-1370
Nombre de pages	5
journal	Journal of physical chemistry A
Volume	105
Numéro de publication	8
Etat de la publication	Publié - 1 mars 2001

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@article{53fceb82fa2f451887776acce0ec56aa,

title = "7 simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AMI model investigation of 3-methyl-4-nitroaniline crystal",

abstract = "A simple multiplicative scheme is proposed for the evaluation of the second-order nonlinear susceptibility of molecular crystals from the knowledge of the first hyperpolarizability of small molecular clusters. The principle of this new scheme is illustrated at the semiempirical AMI level for 3-methyl-4-nitroaniline crystal.",

author = "Fr{\'e}d{\'e}ric Gastet and Beno{\^i}t Champagne",

year = "2001",

month = mar,

day = "1",

language = "English",

volume = "105",

pages = "1366--1370",

journal = "Journal of physical chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "8",

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T1 - 7 simple scheme to evaluate crystal nonlinear susceptibilities

T2 - Semiempirical AMI model investigation of 3-methyl-4-nitroaniline crystal

AU - Gastet, Frédéric

AU - Champagne, Benoît

PY - 2001/3/1

Y1 - 2001/3/1

N2 - A simple multiplicative scheme is proposed for the evaluation of the second-order nonlinear susceptibility of molecular crystals from the knowledge of the first hyperpolarizability of small molecular clusters. The principle of this new scheme is illustrated at the semiempirical AMI level for 3-methyl-4-nitroaniline crystal.

AB - A simple multiplicative scheme is proposed for the evaluation of the second-order nonlinear susceptibility of molecular crystals from the knowledge of the first hyperpolarizability of small molecular clusters. The principle of this new scheme is illustrated at the semiempirical AMI level for 3-methyl-4-nitroaniline crystal.

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M3 - Article

AN - SCOPUS:0035280793

SN - 1089-5639

VL - 105

SP - 1366

EP - 1370

JO - Journal of physical chemistry A

JF - Journal of physical chemistry A

IS - 8

ER -

7 simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AMI model investigation of 3-methyl-4-nitroaniline crystal

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