MC SCF GRADIENT OPTIMIZATION OF THE H2CO-]H-2 + CO TRANSITION STRUCTURE

被引:223
作者
SCHLEGEL, HB [1 ]
ROBB, MA [1 ]
机构
[1] UNIV LONDON QUEEN ELIZABETH COLL,DEPT CHEM,LONDON W8 7AH,ENGLAND
关键词
D O I
10.1016/0009-2614(82)85052-5
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:43 / 46
页数:4
相关论文
共 19 条
[1]   FORMALDEHYDE - ELECTRONIC-STRUCTURE CALCULATIONS FOR THE S0 AND T1 STATES [J].
ADAMS, GF ;
BENT, GD ;
BARTLETT, RJ ;
PURVIS, GD .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (02) :834-842
[2]   ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS [J].
DUPUIS, M .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10) :5758-5765
[3]  
DUPUIS M, UNPUB
[4]   DIRECT MINIMIZATION IN MC SCF THEORY - THE QUASI-NEWTON METHOD [J].
EADE, RHA ;
ROBB, MA .
CHEMICAL PHYSICS LETTERS, 1981, 83 (02) :362-368
[5]   THE LOWEST SINGLET POTENTIAL SURFACE OF CH2O [J].
FRISCH, MJ ;
KRISHNAN, R ;
POPLE, JA .
JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (11) :1467-1468
[6]   PHOTO-DISSOCIATION OF THE FORMALDEHYDE MOLECULE - DOES IT OR DOESNT IT [J].
GELBART, WM ;
ELERT, ML ;
HELLER, DF .
CHEMICAL REVIEWS, 1980, 80 (05) :403-416
[7]  
GODDARD JD, 1981, J CHEM PHYS, V75, P3439
[8]   MOLLER-PLESSET STUDY OF THE H4CO POTENTIAL-ENERGY SURFACE [J].
HARDING, LB ;
SCHLEGEL, HB ;
KRISHNAN, R ;
POPLE, JA .
JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (25) :3394-3401
[9]   ENERGY GRADIENT IN A MULTI-CONFIGURATIONAL SCF FORMALISM AND ITS APPLICATION TO GEOMETRY OPTIMIZATION OF TRIMETHYLENE DIRADICALS [J].
KATO, S ;
MOROKUMA, K .
CHEMICAL PHYSICS LETTERS, 1979, 65 (01) :19-25
[10]   DERIVATIVE STUDIES IN CONFIGURATION-INTERACTION THEORY [J].
KRISHNAN, R ;
SCHLEGEL, HB ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4654-4655