MOLECULAR-ORBITAL STUDIES ON SMALL MOLECULES USING H+/2-TYPE ELLIPTICAL BASIS ORBITALS - APPLICATION TO H+/2, H2, HE+/2+ AND H+-3

被引:9
作者
LLAGUNO, CT [1 ]
GUPTA, SK [1 ]
ROTHSTEIN, SM [1 ]
机构
[1] BROCK UNIV, DEPT CHEM, ST CATHARINES, ONTARIO, CANADA
关键词
D O I
10.1002/qua.560070417
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:819 / 834
页数:16
相关论文
共 28 条
[1]   WAVE FUNCTIONS OF THE HYDROGEN MOLECULAR ION [J].
BATES, DR ;
LEDSHAM, K ;
STEWART, AL .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1953, 246 (911) :215-240
[2]   SINGLE-CENTER CONFIGURATION-INTERACTION CALCULATIONS ON GROUND STATE OF H3+ [J].
BORKMAN, RF .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (08) :3153-&
[3]  
BUCKINGHAM RA, 1961, QUANTUM THEORY, V1
[4]  
Burrau O., 1927, DANSKE VIDENSK SELSK, V7, P1
[5]  
Condon E.U., 1963, THEORY ATOMIC SPECTR
[6]   AB-INITIO SCF-MO-CI CALCULATIONS FOR H-, H2, AND H3+ USING GAUSSIAN BASIS SETS [J].
CSIZMADIA, IG ;
KARI, RE ;
POLANYI, JC ;
ROACH, AC ;
ROBB, MA .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6205-+
[7]  
GAUNT JA, 1929, T ROY SOC LONDON A, V228, P151
[8]   CORRECTION [J].
GOODISMA.J .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (11) :4552-&
[9]   ON ERRORS IN HARTREE-FOCK CALCULATIONS [J].
GOODISMAN, J ;
KLEMPERER, W .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (03) :721-&
[10]   HELIUM-ATOM-HYDROGEN-MOLECULE POTENTIAL SURFACE EMPLOYING LCAO-MO-SCF AND CI METHODS [J].
GORDON, MD ;
SECREST, D .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (01) :120-&