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Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters

Miscellaneous:

Abstract

The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.
Authors:
Craw, John Simon; Nascimento, Marco Antonio Chaer [1] 
  1. Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica
Publication Date:
Dec 31, 1991
Product Type:
Miscellaneous
Report Number:
CONF-9105459-
Reference Number:
SCA: 665100; 664200; 400101; PA: AIX-29:045901; EDB-98:091423; SN: 98001998979
Resource Relation:
Conference: 3. meeting of nuclear magnetic resonance users, 3. Encontro de usuarios de ressonancia magnetica nuclear, Buzios (Brazil), 14-18 May 1991; Other Information: DN: 21 refs., 2 tabs.; PBD: 1991; Related Information: Is Part Of Proceedings of the 3. Meeting of nuclear magnetic resonance users; PB: 425 p.; Anais do 3. encontro de usuarios de ressonancia magnetica nuclear
Subject:
66 PHYSICS; 40 CHEMISTRY; ACETYLENE; CARBON; CARBON 13; CLUSTER MODEL; HARTREE-FOCK METHOD; MAGNETIC FIELDS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETISM; NUCLEAR MODELS; TENSORS
OSTI ID:
636795
Research Organizations:
Associacao de Usuarios de Ressonancia Magnetica Nuclear, Rio de Janeiro, RJ (Brazil)
Country of Origin:
Brazil
Language:
English
Other Identifying Numbers:
TRN: BR98E1456045901
Availability:
Available from the Library of the Brazilian Nuclear Energy Commission, Rio de Janeiro
Submitting Site:
BRN
Size:
pp. 325-330
Announcement Date:

Miscellaneous:

Citation Formats

Craw, John Simon, and Nascimento, Marco Antonio Chaer. Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters. Brazil: N. p., 1991. Web.
Craw, John Simon, & Nascimento, Marco Antonio Chaer. Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters. Brazil.
Craw, John Simon, and Nascimento, Marco Antonio Chaer. 1991. "Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters." Brazil.
@misc{etde_636795,
title = {Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters}
author = {Craw, John Simon, and Nascimento, Marco Antonio Chaer}
abstractNote = {The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.}
place = {Brazil}
year = {1991}
month = {Dec}
}