CALCULATION OF NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS IN PYRAZOLE AND IMIDAZOLE FROM ABINITIO WAVEFUNCTIONS

被引：17

作者：

HA, TK ^{[1
]}

机构：

[1] SWISS FED INST TECHNOL, LAB PHYS CHEM, ZURICH, SWITZERLAND

来源：

CHEMICAL PHYSICS LETTERS | 1976年 / 37卷 / 02期

关键词：

D O I：

10.1016/0009-2614(76)80223-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

收藏

页码：315 / 318

页数：4

相关论文

共 22 条

[1] ELECTROSTATIC MOLECULAR POTENTIAL FOR IMIDAZOLE, PYRAZOLE, OXAZOLE AND ISOXAZOLE
BERTHIER, G
BONACCOR.R
TOMASI, J
SCROCCO, E
[J]. THEORETICA CHIMICA ACTA, 1972, 26 (01): : 101 - &
[2] BERTHIER G, 1969, JERUSALEM S QUANTUM, V2, P40
[3] QUADRUPOLE COUPLING IN 1-D-PYRAZOLE AND 4-D-PYRAZOLE PRINCIPAL QUADRUPOLE COUPLING CONSTANTS FOR PYRAZOLE
BLACKMAN, GL
BROWN, RD
BURDEN, FR
MISHRA, A
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1971, 9 (04) : 465 - &
[4] BLACKMAN GL, COMMUNICATION
[5] MOLECULAR ENERGY-LEVELS OF AZOLES - STUDY BY PHOTOELECTRON SPECTROSCOPY AND AB-INITIO MOLECULAR-ORBITAL CALCULATIONS
CRADOCK, S
FINDLAY, RH
PALMER, MH
[J]. TETRAHEDRON, 1973, 29 (14) : 2173 - 2181
[6] NUCLEAR QUADRUPOLE-RESONANCE OF N-14 IN PYRIMIDINES, PURINES AND THEIR NUCLEOSIDES
EDMONDS, DT
SPEIGHT, PA
[J]. JOURNAL OF MAGNETIC RESONANCE, 1972, 6 (03) : 265 - &
[7] GRIFFITHS JH, 1975, COMMUNICATION
[8] AB-INITIO SCF CI STUDY OF ELECTRONIC-SPECTRUM OF S-TETRAZINE
HA, TK
[J]. MOLECULAR PHYSICS, 1975, 29 (06) : 1829 - 1846
[9] AB-INITIO SCF AND CI STUDY OF ELECTRONIC-STRUCTURE AND N-] PI-STAR EXCITATION OF CH3CHO, NH2CHO,HOCHO AND FCHO
HA, TK
KELLER, L
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1975, 27 (02) : 225 - 232
[10] AB-INITIO SCF-CI STUDY OF ELECTRONIC-SPECTRA OF NITROETHYLENE
HA, TK
[J]. MOLECULAR PHYSICS, 1974, 27 (03) : 753 - 761