A computational strategy for organic photochemistry

被引：165

作者：

Robb, MA ^{[1
]}

Garavelli, M

Olivucci, M

Bernardi, F

机构：

[1] Kings Coll London, Dept Chem, London WC2R 2LS, England

[2] Univ Siena, Ist Chim Organ, I-53100 Siena, Italy

[3] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy

来源：

REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15 | 2000年 / 15卷

关键词：

D O I：

10.1002/9780470125922.ch2

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：87 / 146

页数：60

共 115 条

[1] A PROPOSAL FOR THE THEORETICAL TREATMENT OF MULTI-ELECTRONIC-STATE MOLECULAR-DYNAMICS - HEMIQUANTAL DYNAMICS WITH THE WHOLE DIM BASIS (HWD) - A TEST ON THE EVOLUTION OF EXCITED AR-3+ CLUSTER IONS [J].

AMAROUCHE, M ;

GADEA, FX ;

DURUP, J .

CHEMICAL PHYSICS, 1989, 130 (1-3) :145-157

[2] 2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD REFERENCE FUNCTION [J].

ANDERSSON, K ;

MALMQVIST, PA ;

ROOS, BO .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1218-1226

[3]

ANDERSSON K, 1997, MOLCAS VERSION 4

[4]

[Anonymous], 1972, Mol. Photochem

[5]

[Anonymous], SPECTRUM

[6] MULTIPHOTON IONIZATION SPECTROSCOPY OF FREE-RADICAL SPECIES [J].

ASHFOLD, MNR ;

CLEMENT, SG ;

HOWE, JD ;

WESTERN, CM .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, 89 (08) :1153-1172

[7] POTENTIAL-ENERGY SURFACES NEAR INTERSECTIONS [J].

ATCHITY, GJ ;

XANTHEAS, SS ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (03) :1862-1876

[8]

BARTLETT RJ, 1994, REV COMP CH, V5, P65, DOI 10.1002/9780470125823.ch2

[9] Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory [J].

Bauernschmitt, R ;

Ahlrichs, R .

CHEMICAL PHYSICS LETTERS, 1996, 256 (4-5) :454-464

[10] A DIRECT METHOD FOR THE LOCATION OF THE LOWEST ENERGY POINT ON A POTENTIAL SURFACE CROSSING [J].

BEARPARK, MJ ;

ROBB, MA ;

SCHLEGEL, HB .

CHEMICAL PHYSICS LETTERS, 1994, 223 (03) :269-274

← 1 2 3 4 5 6 7 8 9 10 →