METHYLENE - A PARADIGM FOR COMPUTATIONAL QUANTUM-CHEMISTRY

被引:235
作者
SCHAEFER, HF [1 ]
机构
[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, DIV MAT & MOLEC RES, BERKELEY, CA 94720 USA
关键词
D O I
10.1126/science.231.4742.1100
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
146
引用
收藏
页码:1100 / 1107
页数:8
相关论文
共 156 条
[1]   STRUCTURE OF SCHUMANN-RUNGE BANDS FROM O-O TO 13-O BAND [J].
ACKERMAN, M ;
BIAUME, F .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1970, 35 (01) :73-&
[2]  
ALTMAN RS, 1984, J CHEM PHYS, V80, P6421
[3]   ON THE THERMAL INTERCONVERSION OF MATRIX-ISOLATED DIMETHYLSILYLENE AND 2SILAPROPENE - THEIR REACTIONS WITH OXYGEN ATOM DONORS [J].
ARRINGTON, CA ;
WEST, R ;
MICHL, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (19) :6176-6177
[4]   EFFECT OF CHANGING REAGENT ENERGY .10. VIBRATIONAL THRESHOLD ENERGIES FOR ALTERNATIVE REACTION PATHS HF(V)+D-]F+HD AND -]H+DF [J].
BARTOSZEK, FE ;
MANOS, DM ;
POLANYI, JC .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (02) :933-935
[5]   ISOTOPE EXCHANGE RATES .3. HOMOGENEOUS FOUR-CENTER REACTION H2+D2 [J].
BAUER, SH ;
OSSA, E .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (02) :434-&
[6]   ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE [J].
BAUSCHLICHER, CW ;
SHAVITT, I .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (03) :739-743
[7]   STRUCTURE AND ENERGETICS OF SIMPLE CARBENES CH2, CHF, CHCL, CHBR, CF2, AND CCL2 [J].
BAUSCHLICHER, CW ;
SCHAEFER, HF ;
BAGUS, PS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (22) :7106-7110
[8]   DETECTION OF THE HYDRONIUM ION (H3O+) BY HIGH-RESOLUTION INFRARED-SPECTROSCOPY [J].
BEGEMANN, MH ;
GUDEMAN, CS ;
PFAFF, J ;
SAYKALLY, RJ .
PHYSICAL REVIEW LETTERS, 1983, 51 (07) :554-557
[9]   NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&
[10]   SINGLET-TRIPLET ENERGY SEPARATION, WALSH-MULLIKEN DIAGRAMS, AND SINGLET D-POLARIZATION EFFECTS IN METHYLENE [J].
BENDER, CF ;
ALLEN, LC ;
SCHAEFER, HF ;
FRANCESC.DR .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (20) :6888-+