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The role of bond centred function in calculation of nuclear quadrupole coupling constant of 14N and 2H nuclei in HCN and HNC molecules

โœ Scribed by G. Prasad; V. Keshari; P. Chandra


Book ID
107803134
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
549 KB
Volume
192
Category
Article
ISSN
0022-2860

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AB initio calculations of 2H and 14N qua
โœ Brian A. Pettitt; Russell J. Boyd; Kenneth E. Edgecombe ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 359 KB

SCF MO CIICUIXIO~S at the 6.31G\*\* level of approumauon are reporred for 'H and "N eleclrx licld gradients III HCN--HCN. HCN-HF, and CH3CN.m.HF dlmers, wth emphasis on the configurational dependence oi these quantitxs in (HCN),. In compxaon wth available experimental nuclcm qu3drupolar coupling con