SIMPLE ABINITIO CALCULATIONS USING A FLOATING BASIS - ELECTRONIC-STRUCTURE AND PROPERTIES OF ROTAMERS OF HYDROGEN DISULFIDE

被引:6
作者
BLUSTIN, PH
机构
来源
THEORETICA CHIMICA ACTA | 1978年 / 48卷 / 01期
关键词
D O I
10.1007/BF00550236
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
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页码:1 / 15
页数:15
相关论文
共 35 条
[1]   CONFORMATIONAL-ANALYSIS .111. CALCULATION OF STRUCTURES AND ENERGIES OF DISULFIDES BY MOLECULAR MECHANICS METHOD [J].
ALLINGER, NL ;
HICKEY, MJ ;
KAO, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (10) :2741-2745
[2]   MOLECULAR POLARIZABILITIES AND SUSCEPTIBILITIES FROM FROST-MODEL WAVEFUNCTIONS [J].
AMOS, AT ;
YOFFE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (11) :4723-4729
[3]  
BARNETT EDB, 1959, INORGANIC CHEM
[4]  
Blustin P. H., 1974, Journal of the Chemical Society Faraday Transactions II, V70, P290, DOI 10.1039/f29747000290
[5]   SIMPLE ABINITIO CALCULATIONS USING A FLOATING BASIS - PERIODIC CORRELATIONS IN 2ND ROW DIATOMIC HYDRIDES [J].
BLUSTIN, PH .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (12) :5648-5655
[6]   APPLICATIONS OF A SIMPLE MOLECULAR WAVEFUNCTION .6. FSGO OPEN-SHELL CALCULATIONS ON FIRST-ROW DIATOMIC MOLECULAR SYSTEMS [J].
BLUSTIN, PH ;
LINNETT, JW .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1974, 70 (05) :826-836
[7]  
BLUSTIN PH, UNPUBLISHED
[8]  
BLUSTIN PH, 1976, CHEM PHYS LETT, V35, P1
[9]   SEQUENCE AND SHAPE OF MOLECULAR-ORBITALS OF DISULFIDE HSSH [J].
BOYD, DB .
JOURNAL OF PHYSICAL CHEMISTRY, 1974, 78 (15) :1554-1563
[10]   ORTHOGONALIZATION PROCEDURES AND THE LOCALIZATION OF WANNIER FUNCTIONS [J].
CARLSON, BC ;
KELLER, JM .
PHYSICAL REVIEW, 1957, 105 (01) :102-103