ROLE OF SULFUR D ORBITALS IN ISOTHIOCYANIC ACID AND AN ELECTRONIC-STRUCTURE COMPARISON WITH ISOCYANIC ACID

被引:15
作者
HOWELL, JM [1 ]
ABSAR, I [1 ]
VANWAZER, JR [1 ]
机构
[1] VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
关键词
D O I
10.1063/1.1679958
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:5895 / 5902
页数:8
相关论文
共 23 条
[1]   APPROXIMATION FOR GAUSSIAN D-ORBITAL EXPONENTS OF SECOND-ROW ATOMS FOR LCAO MO SCF STUDIES [J].
ABSAR, I ;
VANWAZER, JR .
CHEMICAL PHYSICS LETTERS, 1971, 11 (03) :310-&
[2]   ELECTRIC DIPOLE-MOMENT CALCULATIONS OF MOLECULES WITH SIXTEEN VALENCE-ELECTRONS [J].
ALSTER, J .
MOLECULAR PHYSICS, 1972, 23 (06) :1235-&
[3]   AB INITIO CALCULATION OF QUADRUPOLE COUPLING CONSTANT OF 14N IN HCN FCN CICN HC2CN CN-OCN-SCN- AND EXAMINATION OF TOWNES-DAILEY INTERPRETATION IN TERMS OF EXCLUSIVE ORBITALS [J].
BONACCOR.R ;
SCROCCO, E ;
TOMASI, J .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (07) :2940-&
[4]  
BONACCORSI R, 1968, J CHEM PHYS, V48, P4968
[5]  
DARWENT B, 1971, NATL STAND REF DATA, P31
[7]  
FIESER LF, 1961, ADV ORGANIC CHEMISTR
[8]   CALCULATIONS ON THE ELECTRONIC STRUCTURE OF THE NORMAL STATE OF FORMALDEHYDE [J].
GOODFRIEND, PL ;
BIRSS, FW ;
DUNCAN, ABF .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :307-311
[9]   MOLECULAR-ORBITAL THEORY OF PENTACOORDINATE PHOSPHORUS [J].
HOFFMANN, R ;
HOWELL, JM ;
MUETTERTIES, EL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (09) :3047-+
[10]   ANALYSIS OF ROTATORY STRENGTH FOR SOME MODEL ALDEHYDES [J].
HOWELL, JM .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (11) :4152-+