CLUSTER-EXPANSION OF THE WAVEFUNCTION - SYMMETRY-ADAPTED-CLUSTER (SAC) THEORY FOR EXCITED-STATES

被引：47

作者：

HIRAO, K ^{[1
]}

NAKATSUJI, H ^{[1
]}

机构：

[1] KYOTO UNIV,FAC ENGN,DEPT HYDROCARBON CHEM,SAKYO KU,KYOTO 606,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1981年 / 79卷 / 02期

关键词：

D O I：

10.1016/0009-2614(81)80207-2

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

页码：292 / 298

页数：7

共 38 条

[1] 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

[2] CALCULATIONS ON ELECTRONIC-SPECTRUM OF WATER [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

CHEMICAL PHYSICS LETTERS, 1974, 29 (02) :253-259

[3]

Cizek J., 1971, International Journal of Quantum Chemistry, V5, P359, DOI 10.1002/qua.560050402

[4]

CIZEK J, 1966, J CHEM PHYS, V45, P4256

[5] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J].

DAVIDSON, ER .

JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :87-94

[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3958-&

[7] FURTHER KINETIC EVIDENCE FOR ENERGY SEPARATION BETWEEN TRIPLET AND SINGLET METHYLENE [J].

FREY, HM ;

KENNEDY, GJ .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1975, (06) :233-234

[8]

GREIN F, 1975, INT J QUANTUM CHEM S, V9, P147

[9] ABINITIO STUDIES ON SINGLET-TRIPLET SPLITTING OF METHYLENE (CH2) [J].

HARDING, LB ;

GODDARD, WA .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (04) :1777-1779

[10] METHYLENE - ABINITIO VIBRONIC ANALYSIS AND REINTERPRETATION OF SPECTROSCOPIC AND NEGATIVE-ION PHOTOELECTRON EXPERIMENTS [J].

HARDING, LB ;

GODDARD, WA .

CHEMICAL PHYSICS LETTERS, 1978, 55 (02) :217-220

← 1 2 3 4 →