AN EXAMINATION OF THE 2 1A1 STATES OF FORMALDEHYDE AND KETENE INCLUDING ANALYTIC CONFIGURATION-INTERACTION ENERGY 1ST DERIVATIVES FOR SINGLET EXCITED ELECTRONIC STATES OF THE SAME SYMMETRY AS THE GROUND-STATE

被引:64
作者
ALLEN, WD
SCHAEFER, HF
机构
[1] UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
[2] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
关键词
D O I
10.1063/1.453353
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:7076 / 7095
页数:20
相关论文
共 91 条
[1]  
ABSAR I, 1972, CAN J CHEMISTRY, V50, P646, DOI 10.1139/v72-101
[2]   GEOMETRICAL STRUCTURES, FORCE-CONSTANTS, AND VIBRATIONAL-SPECTRA OF SIH, SIH2, SIH3, AND SIH4 [J].
ALLEN, WD ;
SCHAEFER, HF .
CHEMICAL PHYSICS, 1986, 108 (02) :243-274
[3]   ABINITIO STUDIES OF THE LOW-LYING ELECTRONIC STATES OF KETENE [J].
ALLEN, WD ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2212-2225
[4]   CALCULATION ON THE ELECTRONIC STATES OF THE FORMALDEHYDE MOLECULE BY A SEMIEMPIRICAL MOLECULAR ORBITAL METHOD [J].
ANNO, T ;
SADO, A .
JOURNAL OF CHEMICAL PHYSICS, 1957, 26 (06) :1759-1760
[5]   BARRIER HEIGHT TO INVERSION OF ALIPHATIC CARBONYL-COMPOUNDS IN THE S1(N,PI-STAR) STATE - ABINITIO STUDY OF FORMALDEHYDE [J].
BABA, M ;
NAGASHIMA, U ;
HANAZAKI, I .
CHEMICAL PHYSICS, 1985, 93 (03) :425-430
[6]  
Baker A. D., 1968, INT J MASS SPECTROM, V1, P285, DOI DOI 10.1016/0020-7381(68)85005-3
[7]   MC SCF MOLECULAR GRADIENTS AND HESSIANS - COMPUTATIONAL ASPECTS [J].
BANERJEE, A ;
JENSEN, JO ;
SIMONS, J ;
SHEPARD, R .
CHEMICAL PHYSICS, 1984, 87 (02) :203-214
[8]   PHOTODECOMPOSITION OF KETENE TO FORM METHYLENE [J].
BASCH, H .
THEORETICA CHIMICA ACTA, 1973, 28 (02) :151-160
[9]   ABINITIO STUDY OF THE X-STATE,A-STATE,A-STATE AND B-STATE OF FORMALDEHYDE [J].
BELL, S ;
CRIGHTON, JS .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1985, 81 :1813-1830
[10]   AB-INITIO STUDY OF X1A1,ALPHA-3A'' AND A1A'' STATES OF FORMALDEHYDE [J].
BELL, S .
MOLECULAR PHYSICS, 1979, 37 (01) :255-263